Molecule SMILES: CC1C(O)C2C=CCN12
Rotational constants A, B, C (GHz): 2.42293, 1.76265, 1.39116
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1018.0968
Zero-point vibrational energy (Hartree): 0.172319
Internal energy at 0 K (Hartree): -403.127957
Internal energy at 298.15 K (Hartree): -403.119889
Enthalpy at 298.15 K (Hartree): -403.118945
Free energy at 298.15 K (Hartree): -403.160436
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1913.34396699
Atomization energy at 298.15 K (kcal/mol): -1926.056671821
Atomization enthalpy at 298.15 K (kcal/mol): -1937.318575844
Atomization free energy at 298.15 K (kcal/mol): -1777.476345819