Molecule SMILES: N=C1CC2CCC2CO1
Rotational constants A, B, C (GHz): 3.54034, 1.31051, 1.04794
Dipole moment mu (Debye): 3.4133
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1165.7656
Zero-point vibrational energy (Hartree): 0.174299
Internal energy at 0 K (Hartree): -403.159963
Internal energy at 298.15 K (Hartree): -403.152327
Enthalpy at 298.15 K (Hartree): -403.151383
Free energy at 298.15 K (Hartree): -403.192432
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1933.428020044
Atomization energy at 298.15 K (kcal/mol): -1946.4118087631
Atomization enthalpy at 298.15 K (kcal/mol): -1957.673712786
Atomization free energy at 298.15 K (kcal/mol): -1797.554123783