Molecule SMILES: O=CN1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.05567, 1.59955, 1.13169
Dipole moment mu (Debye): 6.5467
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1010.2528
Zero-point vibrational energy (Hartree): 0.10125
Internal energy at 0 K (Hartree): -473.864339
Internal energy at 298.15 K (Hartree): -473.857111
Enthalpy at 298.15 K (Hartree): -473.856166
Free energy at 298.15 K (Hartree): -473.896458
Heat capacity at 298.15 K (cal/mol K): 26.639
Atomization energy at 0 K (kcal/mol): -1475.597453644
Atomization energy at 298.15 K (kcal/mol): -1483.504694553
Atomization enthalpy at 298.15 K (kcal/mol): -1491.207995037
Atomization free energy at 298.15 K (kcal/mol): -1379.104767205