Molecule SMILES: CC12CC3C1C2N3C=O
Rotational constants A, B, C (GHz): 3.79229, 1.21642, 1.20735
Dipole moment mu (Debye): 4.1677
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1106.5879
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -401.911519
Internal energy at 298.15 K (Hartree): -401.903735
Enthalpy at 298.15 K (Hartree): -401.902791
Free energy at 298.15 K (Hartree): -401.943803
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1777.8697939621
Atomization energy at 298.15 K (kcal/mol): -1788.9836058611
Atomization enthalpy at 298.15 K (kcal/mol): -1799.059517874
Atomization free energy at 298.15 K (kcal/mol): -1655.2507703081