Molecule SMILES: C1CC1OC=NCCO
Rotational constants A, B, C (GHz): 6.34325, 0.55528, 0.53238
Dipole moment mu (Debye): 4.5814
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 2082.6306
Zero-point vibrational energy (Hartree): 0.169274
Internal energy at 0 K (Hartree): -440.256136
Internal energy at 298.15 K (Hartree): -440.246294
Enthalpy at 298.15 K (Hartree): -440.24535
Free energy at 298.15 K (Hartree): -440.292746
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -1857.1015903381
Atomization energy at 298.15 K (kcal/mol): -1868.700466694
Atomization enthalpy at 298.15 K (kcal/mol): -1879.962370717
Atomization free energy at 298.15 K (kcal/mol): -1723.570185174