Molecule SMILES: CCC12NC1CC21CO1
Rotational constants A, B, C (GHz): 2.06105, 1.78299, 1.2392
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1105.3274
Zero-point vibrational energy (Hartree): 0.170397
Internal energy at 0 K (Hartree): -403.083628
Internal energy at 298.15 K (Hartree): -403.075025
Enthalpy at 298.15 K (Hartree): -403.074081
Free energy at 298.15 K (Hartree): -403.116727
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1885.527120529
Atomization energy at 298.15 K (kcal/mol): -1897.904108045
Atomization enthalpy at 298.15 K (kcal/mol): -1909.166012068
Atomization free energy at 298.15 K (kcal/mol): -1750.0485549381