Molecule SMILES: CC1C2NC2C11CC1O
Rotational constants A, B, C (GHz): 2.68476, 1.4098, 1.18581
Dipole moment mu (Debye): 1.4607
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1127.8688
Zero-point vibrational energy (Hartree): 0.170312
Internal energy at 0 K (Hartree): -403.07898
Internal energy at 298.15 K (Hartree): -403.070299
Enthalpy at 298.15 K (Hartree): -403.069354
Free energy at 298.15 K (Hartree): -403.111913
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1882.610458697
Atomization energy at 298.15 K (kcal/mol): -1894.938500511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.199777025
Atomization free energy at 298.15 K (kcal/mol): -1747.0277266121