Molecule SMILES: N=C1OC2C3COC1C23
Rotational constants A, B, C (GHz): 3.00123, 1.94061, 1.54368
Dipole moment mu (Debye): 3.7448
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 874.4227
Zero-point vibrational energy (Hartree): 0.127415
Internal energy at 0 K (Hartree): -437.880349
Internal energy at 298.15 K (Hartree): -437.874005
Enthalpy at 298.15 K (Hartree): -437.873061
Free energy at 298.15 K (Hartree): -437.911101
Heat capacity at 298.15 K (cal/mol K): 25.651
Atomization energy at 0 K (kcal/mol): -1621.9771055831
Atomization energy at 298.15 K (kcal/mol): -1632.2167974451
Atomization enthalpy at 298.15 K (kcal/mol): -1641.106717448
Atomization free energy at 298.15 K (kcal/mol): -1511.511676241