Molecule SMILES: CC1=CC(O)C2(C)NC12
Rotational constants A, B, C (GHz): 2.54289, 1.47181, 1.13866
Dipole moment mu (Debye): 2.766
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1163.2414
Zero-point vibrational energy (Hartree): 0.170865
Internal energy at 0 K (Hartree): -403.140646
Internal energy at 298.15 K (Hartree): -403.131777
Enthalpy at 298.15 K (Hartree): -403.130833
Free energy at 298.15 K (Hartree): -403.173632
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1921.3064286911
Atomization energy at 298.15 K (kcal/mol): -1933.516498813
Atomization enthalpy at 298.15 K (kcal/mol): -1944.778402836
Atomization free energy at 298.15 K (kcal/mol): -1785.756954583