Molecule SMILES: CCC1C2CC2N1C=O
Rotational constants A, B, C (GHz): 2.20446, 1.5585, 1.02064
Dipole moment mu (Debye): 4.1433
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1210.8453
Zero-point vibrational energy (Hartree): 0.170639
Internal energy at 0 K (Hartree): -403.139136
Internal energy at 298.15 K (Hartree): -403.130192
Enthalpy at 298.15 K (Hartree): -403.129248
Free energy at 298.15 K (Hartree): -403.173551
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1920.3588901011
Atomization energy at 298.15 K (kcal/mol): -1932.5218970481
Atomization enthalpy at 298.15 K (kcal/mol): -1943.783801071
Atomization free energy at 298.15 K (kcal/mol): -1785.7061263541