Molecule SMILES: N=C1CC2(CCCC2)O1
Rotational constants A, B, C (GHz): 3.98889, 1.09577, 1.06266
Dipole moment mu (Debye): 3.1132
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1223.5805
Zero-point vibrational energy (Hartree): 0.172628
Internal energy at 0 K (Hartree): -403.175343
Internal energy at 298.15 K (Hartree): -403.167241
Enthalpy at 298.15 K (Hartree): -403.166297
Free energy at 298.15 K (Hartree): -403.208722
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1943.079108464
Atomization energy at 298.15 K (kcal/mol): -1955.7704779891
Atomization enthalpy at 298.15 K (kcal/mol): -1967.032382012
Atomization free energy at 298.15 K (kcal/mol): -1807.7762453931