Molecule SMILES: CC1CC2NC2(C)C1=O
Rotational constants A, B, C (GHz): 2.39265, 1.68116, 1.2242
Dipole moment mu (Debye): 3.1727
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1099.8251
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -403.166696
Internal energy at 298.15 K (Hartree): -403.157842
Enthalpy at 298.15 K (Hartree): -403.156898
Free energy at 298.15 K (Hartree): -403.199956
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1937.653038141
Atomization energy at 298.15 K (kcal/mol): -1949.8725208981
Atomization enthalpy at 298.15 K (kcal/mol): -1961.134424921
Atomization free energy at 298.15 K (kcal/mol): -1802.275501499