Molecule SMILES: CC1CC2NC12C1CO1
Rotational constants A, B, C (GHz): 2.62166, 1.37912, 1.16212
Dipole moment mu (Debye): 0.9783
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1153.6073
Zero-point vibrational energy (Hartree): 0.170751
Internal energy at 0 K (Hartree): -403.08184
Internal energy at 298.15 K (Hartree): -403.073299
Enthalpy at 298.15 K (Hartree): -403.072355
Free energy at 298.15 K (Hartree): -403.115183
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1884.405134437
Atomization energy at 298.15 K (kcal/mol): -1896.8210275111
Atomization enthalpy at 298.15 K (kcal/mol): -1908.082931534
Atomization free energy at 298.15 K (kcal/mol): -1749.079681042