Molecule SMILES: N=C1OCC2C1CC2=O
Rotational constants A, B, C (GHz): 3.06638, 1.49299, 1.19575
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1025.9939
Zero-point vibrational energy (Hartree): 0.125366
Internal energy at 0 K (Hartree): -437.910562
Internal energy at 298.15 K (Hartree): -437.903176
Enthalpy at 298.15 K (Hartree): -437.902232
Free energy at 298.15 K (Hartree): -437.943136
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1640.9360350001
Atomization energy at 298.15 K (kcal/mol): -1650.521862484
Atomization enthalpy at 298.15 K (kcal/mol): -1659.411782487
Atomization free energy at 298.15 K (kcal/mol): -1531.613927056