Molecule SMILES: CC1CC2NC12C(C)=O
Rotational constants A, B, C (GHz): 2.52158, 1.39778, 1.1205
Dipole moment mu (Debye): 2.7608
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1179.4765
Zero-point vibrational energy (Hartree): 0.1698
Internal energy at 0 K (Hartree): -403.135911
Internal energy at 298.15 K (Hartree): -403.126706
Enthalpy at 298.15 K (Hartree): -403.125762
Free energy at 298.15 K (Hartree): -403.169913
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1918.3351735761
Atomization energy at 298.15 K (kcal/mol): -1930.3344006741
Atomization enthalpy at 298.15 K (kcal/mol): -1941.596304697
Atomization free energy at 298.15 K (kcal/mol): -1783.423248612