Molecule SMILES: N=C1N2CCC2CC1=O
Rotational constants A, B, C (GHz): 2.92894, 1.62945, 1.13777
Dipole moment mu (Debye): 4.3562
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1051.123
Zero-point vibrational energy (Hartree): 0.138081
Internal energy at 0 K (Hartree): -418.020458
Internal energy at 298.15 K (Hartree): -418.012985
Enthalpy at 298.15 K (Hartree): -418.012041
Free energy at 298.15 K (Hartree): -418.052919
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1697.625825569
Atomization energy at 298.15 K (kcal/mol): -1708.0456125141
Atomization enthalpy at 298.15 K (kcal/mol): -1717.528528522
Atomization free energy at 298.15 K (kcal/mol): -1581.495244975