Molecule SMILES: CN=C1OCCC1C
Rotational constants A, B, C (GHz): 3.28066, 1.7106, 1.27421
Dipole moment mu (Debye): 2.5234
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1021.1233
Zero-point vibrational energy (Hartree): 0.165912
Internal energy at 0 K (Hartree): -365.088548
Internal energy at 298.15 K (Hartree): -365.079976
Enthalpy at 298.15 K (Hartree): -365.079032
Free energy at 298.15 K (Hartree): -365.122108
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1792.462515757
Atomization energy at 298.15 K (kcal/mol): -1803.969775799
Atomization enthalpy at 298.15 K (kcal/mol): -1814.639311326
Atomization free energy at 298.15 K (kcal/mol): -1666.40035022