Molecule SMILES: N=C1OC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.67164, 1.88084, 1.33148
Dipole moment mu (Debye): 5.0612
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 951.4348
Zero-point vibrational energy (Hartree): 0.126123
Internal energy at 0 K (Hartree): -437.896138
Internal energy at 298.15 K (Hartree): -437.889189
Enthalpy at 298.15 K (Hartree): -437.888245
Free energy at 298.15 K (Hartree): -437.927629
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1631.8848451841
Atomization energy at 298.15 K (kcal/mol): -1641.7448941011
Atomization enthalpy at 298.15 K (kcal/mol): -1650.634814104
Atomization free energy at 298.15 K (kcal/mol): -1521.883144993