Molecule SMILES: CCCN=c1occo1
Rotational constants A, B, C (GHz): 5.90789, 0.73622, 0.67571
Dipole moment mu (Debye): 3.0109
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1672.6353
Zero-point vibrational energy (Hartree): 0.146841
Internal energy at 0 K (Hartree): -439.098573
Internal energy at 298.15 K (Hartree): -439.08963
Enthalpy at 298.15 K (Hartree): -439.088686
Free energy at 298.15 K (Hartree): -439.134597
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1758.572009685
Atomization energy at 298.15 K (kcal/mol): -1768.957911144
Atomization enthalpy at 298.15 K (kcal/mol): -1779.033823157
Atomization free energy at 298.15 K (kcal/mol): -1638.043846019