Molecule SMILES: CC1CC2NC2(C)C1O
Rotational constants A, B, C (GHz): 2.59273, 1.42822, 1.21134
Dipole moment mu (Debye): 2.9371
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1161.1954
Zero-point vibrational energy (Hartree): 0.194992
Internal energy at 0 K (Hartree): -404.34632
Internal energy at 298.15 K (Hartree): -404.337344
Enthalpy at 298.15 K (Hartree): -404.3364
Free energy at 298.15 K (Hartree): -404.379581
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -2050.026094843
Atomization energy at 298.15 K (kcal/mol): -2063.94612699
Atomization enthalpy at 298.15 K (kcal/mol): -2076.394023023
Atomization free energy at 298.15 K (kcal/mol): -1901.278223938