Molecule SMILES: N=C1OC2COC1C2
Rotational constants A, B, C (GHz): 3.78553, 2.21959, 2.02119
Dipole moment mu (Debye): 3.4535
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 724.8931
Zero-point vibrational energy (Hartree): 0.122002
Internal energy at 0 K (Hartree): -399.809689
Internal energy at 298.15 K (Hartree): -399.803892
Enthalpy at 298.15 K (Hartree): -399.802948
Free energy at 298.15 K (Hartree): -399.839453
Heat capacity at 298.15 K (cal/mol K): 23.358
Atomization energy at 0 K (kcal/mol): -1481.485370591
Atomization energy at 298.15 K (kcal/mol): -1491.179129623
Atomization enthalpy at 298.15 K (kcal/mol): -1499.47668113
Atomization free energy at 298.15 K (kcal/mol): -1379.527080762