Molecule SMILES: CC1=C(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.58602, 1.4582, 1.01304
Dipole moment mu (Debye): 3.9017
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1172.0645
Zero-point vibrational energy (Hartree): 0.147589
Internal energy at 0 K (Hartree): -401.949505
Internal energy at 298.15 K (Hartree): -401.94125
Enthalpy at 298.15 K (Hartree): -401.940306
Free energy at 298.15 K (Hartree): -401.982368
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1801.706350836
Atomization energy at 298.15 K (kcal/mol): -1812.5246059961
Atomization enthalpy at 298.15 K (kcal/mol): -1822.600518009
Atomization free energy at 298.15 K (kcal/mol): -1679.450654893