Molecule SMILES: N=C1OC2COCC12
Rotational constants A, B, C (GHz): 3.96394, 2.05423, 1.68095
Dipole moment mu (Debye): 2.8687
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 783.7852
Zero-point vibrational energy (Hartree): 0.121204
Internal energy at 0 K (Hartree): -399.800949
Internal energy at 298.15 K (Hartree): -399.794728
Enthalpy at 298.15 K (Hartree): -399.793784
Free energy at 298.15 K (Hartree): -399.831387
Heat capacity at 298.15 K (cal/mol K): 23.937
Atomization energy at 0 K (kcal/mol): -1476.000941931
Atomization energy at 298.15 K (kcal/mol): -1485.428637147
Atomization enthalpy at 298.15 K (kcal/mol): -1493.726188654
Atomization free energy at 298.15 K (kcal/mol): -1374.465593168