Molecule SMILES: CC1N2CC2C=C1CO
Rotational constants A, B, C (GHz): 2.79985, 1.32016, 0.9967
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1224.9687
Zero-point vibrational energy (Hartree): 0.170896
Internal energy at 0 K (Hartree): -403.122649
Internal energy at 298.15 K (Hartree): -403.113799
Enthalpy at 298.15 K (Hartree): -403.112855
Free energy at 298.15 K (Hartree): -403.156121
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1910.0131492181
Atomization energy at 298.15 K (kcal/mol): -1922.235142011
Atomization enthalpy at 298.15 K (kcal/mol): -1933.497046034
Atomization free energy at 298.15 K (kcal/mol): -1774.768644484