Molecule SMILES: N=C1OC2COC2C1=O
Rotational constants A, B, C (GHz): 2.82986, 1.74421, 1.23602
Dipole moment mu (Debye): 4.9316
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 963.7966
Zero-point vibrational energy (Hartree): 0.101644
Internal energy at 0 K (Hartree): -473.814333
Internal energy at 298.15 K (Hartree): -473.807278
Enthalpy at 298.15 K (Hartree): -473.806334
Free energy at 298.15 K (Hartree): -473.846406
Heat capacity at 298.15 K (cal/mol K): 26.119
Atomization energy at 0 K (kcal/mol): -1444.21823859
Atomization energy at 298.15 K (kcal/mol): -1452.234038556
Atomization enthalpy at 298.15 K (kcal/mol): -1459.937966549
Atomization free energy at 298.15 K (kcal/mol): -1347.696686737