Molecule SMILES: N=C1OCOCC1C#C
Rotational constants A, B, C (GHz): 2.12785, 1.76148, 1.23176
Dipole moment mu (Debye): 2.078
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1043.2013
Zero-point vibrational energy (Hartree): 0.124737
Internal energy at 0 K (Hartree): -437.852815
Internal energy at 298.15 K (Hartree): -437.844772
Enthalpy at 298.15 K (Hartree): -437.843828
Free energy at 298.15 K (Hartree): -437.885675
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1604.6992727771
Atomization energy at 298.15 K (kcal/mol): -1613.872826848
Atomization enthalpy at 298.15 K (kcal/mol): -1622.762746851
Atomization free energy at 298.15 K (kcal/mol): -1495.556632407