Molecule SMILES: CC1C2NC2(C)C1CO
Rotational constants A, B, C (GHz): 2.23867, 1.42087, 1.02713
Dipole moment mu (Debye): 2.4944
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1255.358
Zero-point vibrational energy (Hartree): 0.1932
Internal energy at 0 K (Hartree): -404.306085
Internal energy at 298.15 K (Hartree): -404.296183
Enthalpy at 298.15 K (Hartree): -404.295239
Free energy at 298.15 K (Hartree): -404.340576
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -2024.778270228
Atomization energy at 298.15 K (kcal/mol): -2038.117229041
Atomization enthalpy at 298.15 K (kcal/mol): -2050.565125074
Atomization free energy at 298.15 K (kcal/mol): -1876.802235393