Molecule SMILES: CN=C1OC(=O)CC1C
Rotational constants A, B, C (GHz): 2.1853, 1.50229, 0.92581
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1258.042
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -439.149214
Internal energy at 298.15 K (Hartree): -439.140144
Enthalpy at 298.15 K (Hartree): -439.139199
Free energy at 298.15 K (Hartree): -439.183654
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1790.349692954
Atomization energy at 298.15 K (kcal/mol): -1800.65590077
Atomization enthalpy at 298.15 K (kcal/mol): -1810.731185274
Atomization free energy at 298.15 K (kcal/mol): -1668.827555032