Molecule SMILES: O=CC1(NC2CC12)C=O
Rotational constants A, B, C (GHz): 2.14593, 1.80912, 1.18952
Dipole moment mu (Debye): 2.2237
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1038.2984
Zero-point vibrational energy (Hartree): 0.122577
Internal energy at 0 K (Hartree): -437.844116
Internal energy at 298.15 K (Hartree): -437.835916
Enthalpy at 298.15 K (Hartree): -437.834972
Free energy at 298.15 K (Hartree): -437.877272
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1599.240571986
Atomization energy at 298.15 K (kcal/mol): -1608.315607144
Atomization enthalpy at 298.15 K (kcal/mol): -1617.205527147
Atomization free energy at 298.15 K (kcal/mol): -1490.28367428