Molecule SMILES: CC12CC3N(C1)C23C=O
Rotational constants A, B, C (GHz): 2.79845, 1.47402, 1.27742
Dipole moment mu (Debye): 4.3772
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1058.6564
Zero-point vibrational energy (Hartree): 0.146895
Internal energy at 0 K (Hartree): -401.894603
Internal energy at 298.15 K (Hartree): -401.886516
Enthalpy at 298.15 K (Hartree): -401.885572
Free energy at 298.15 K (Hartree): -401.927336
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1767.2548517181
Atomization energy at 298.15 K (kcal/mol): -1778.17852839
Atomization enthalpy at 298.15 K (kcal/mol): -1788.254440403
Atomization free energy at 298.15 K (kcal/mol): -1644.9175796051