Molecule SMILES: CC1CC2C(CO)N12
Rotational constants A, B, C (GHz): 3.33753, 1.55221, 1.33519
Dipole moment mu (Debye): 0.3256
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1001.3188
Zero-point vibrational energy (Hartree): 0.165593
Internal energy at 0 K (Hartree): -365.003019
Internal energy at 298.15 K (Hartree): -364.994823
Enthalpy at 298.15 K (Hartree): -364.993879
Free energy at 298.15 K (Hartree): -365.035483
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1738.7922984961
Atomization energy at 298.15 K (kcal/mol): -1750.5355019221
Atomization enthalpy at 298.15 K (kcal/mol): -1761.205037449
Atomization free energy at 298.15 K (kcal/mol): -1612.0423830951