Molecule SMILES: CN=C1OC(C)CC1O
Rotational constants A, B, C (GHz): 2.40912, 1.37127, 1.0819
Dipole moment mu (Debye): 1.5689
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1218.3207
Zero-point vibrational energy (Hartree): 0.170523
Internal energy at 0 K (Hartree): -440.308315
Internal energy at 298.15 K (Hartree): -440.298788
Enthalpy at 298.15 K (Hartree): -440.297844
Free energy at 298.15 K (Hartree): -440.343252
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -1889.844382449
Atomization energy at 298.15 K (kcal/mol): -1901.64092414
Atomization enthalpy at 298.15 K (kcal/mol): -1912.902828163
Atomization free energy at 298.15 K (kcal/mol): -1755.263154728