Molecule SMILES: CC1C(N1C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.43508, 1.16053, 0.97437
Dipole moment mu (Debye): 2.554
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1386.5507
Zero-point vibrational energy (Hartree): 0.214206
Internal energy at 0 K (Hartree): -405.534947
Internal energy at 298.15 K (Hartree): -405.523963
Enthalpy at 298.15 K (Hartree): -405.523019
Free energy at 298.15 K (Hartree): -405.570202
Heat capacity at 298.15 K (cal/mol K): 41.354
Atomization energy at 0 K (kcal/mol): -2168.048615072
Atomization energy at 298.15 K (kcal/mol): -2182.485714635
Atomization enthalpy at 298.15 K (kcal/mol): -2196.119602678
Atomization free energy at 298.15 K (kcal/mol): -2007.181035341