Molecule SMILES: CN=C1OC(C)CC1=O
Rotational constants A, B, C (GHz): 2.22558, 1.46329, 0.9168
Dipole moment mu (Debye): 4.2668
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1277.7332
Zero-point vibrational energy (Hartree): 0.146022
Internal energy at 0 K (Hartree): -439.121101
Internal energy at 298.15 K (Hartree): -439.111854
Enthalpy at 298.15 K (Hartree): -439.11091
Free energy at 298.15 K (Hartree): -439.155989
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1772.7085324371
Atomization energy at 298.15 K (kcal/mol): -1782.90367116
Atomization enthalpy at 298.15 K (kcal/mol): -1792.979583173
Atomization free energy at 298.15 K (kcal/mol): -1651.467518547