Molecule SMILES: CC12CC3C1N2CC3=O
Rotational constants A, B, C (GHz): 3.99247, 1.37668, 1.23659
Dipole moment mu (Debye): 2.7119
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1043.4963
Zero-point vibrational energy (Hartree): 0.148398
Internal energy at 0 K (Hartree): -401.937186
Internal energy at 298.15 K (Hartree): -401.929761
Enthalpy at 298.15 K (Hartree): -401.928816
Free energy at 298.15 K (Hartree): -401.968805
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1793.976067465
Atomization energy at 298.15 K (kcal/mol): -1805.315155095
Atomization enthalpy at 298.15 K (kcal/mol): -1815.390439599
Atomization free energy at 298.15 K (kcal/mol): -1670.939750326