Molecule SMILES: N=C1COC2CC2O1
Rotational constants A, B, C (GHz): 4.20683, 2.00758, 1.50332
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 819.467
Zero-point vibrational energy (Hartree): 0.120232
Internal energy at 0 K (Hartree): -399.780378
Internal energy at 298.15 K (Hartree): -399.773897
Enthalpy at 298.15 K (Hartree): -399.772952
Free energy at 298.15 K (Hartree): -399.8111
Heat capacity at 298.15 K (cal/mol K): 25.087
Atomization energy at 0 K (kcal/mol): -1463.092454292
Atomization energy at 298.15 K (kcal/mol): -1472.356997168
Atomization enthalpy at 298.15 K (kcal/mol): -1480.653921166
Atomization free energy at 298.15 K (kcal/mol): -1361.735318085