Molecule SMILES: CC1OC1C1CN1C
Rotational constants A, B, C (GHz): 4.36414, 1.27218, 1.09524
Dipole moment mu (Debye): 2.2253
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1136.9177
Zero-point vibrational energy (Hartree): 0.164016
Internal energy at 0 K (Hartree): -365.007919
Internal energy at 298.15 K (Hartree): -364.999291
Enthalpy at 298.15 K (Hartree): -364.998347
Free energy at 298.15 K (Hartree): -365.041475
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1741.8670925961
Atomization energy at 298.15 K (kcal/mol): -1753.339212134
Atomization enthalpy at 298.15 K (kcal/mol): -1764.008747661
Atomization free energy at 298.15 K (kcal/mol): -1615.802417023