Molecule SMILES: C1CCC(=O)C=C(C1)N
Rotational constants A, B, C (GHz): 2.15192, 1.55126, 0.98008
Dipole moment mu (Debye): 5.6211
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1224.7571
Zero-point vibrational energy (Hartree): 0.173279
Internal energy at 0 K (Hartree): -403.1919
Internal energy at 298.15 K (Hartree): -403.18326
Enthalpy at 298.15 K (Hartree): -403.182316
Free energy at 298.15 K (Hartree): -403.225093
Heat capacity at 298.15 K (cal/mol K): 33.632
Atomization energy at 0 K (kcal/mol): -1953.468774977
Atomization energy at 298.15 K (kcal/mol): -1965.8225446601
Atomization enthalpy at 298.15 K (kcal/mol): -1977.084448683
Atomization free energy at 298.15 K (kcal/mol): -1818.049195232