Molecule SMILES: CC1CC2N(CC2=O)C1
Rotational constants A, B, C (GHz): 3.24181, 1.24549, 1.06998
Dipole moment mu (Debye): 2.4675
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1191.6856
Zero-point vibrational energy (Hartree): 0.17173
Internal energy at 0 K (Hartree): -403.157234
Internal energy at 298.15 K (Hartree): -403.149053
Enthalpy at 298.15 K (Hartree): -403.148109
Free energy at 298.15 K (Hartree): -403.190116
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1931.7155479831
Atomization energy at 298.15 K (kcal/mol): -1944.357344297
Atomization enthalpy at 298.15 K (kcal/mol): -1955.61924832
Atomization free energy at 298.15 K (kcal/mol): -1796.100812939