Molecule SMILES: CC1NC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.28305, 1.2763, 1.14122
Dipole moment mu (Debye): 1.6027
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1156.4531
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -403.052636
Internal energy at 298.15 K (Hartree): -403.044286
Enthalpy at 298.15 K (Hartree): -403.043342
Free energy at 298.15 K (Hartree): -403.086566
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1866.079361601
Atomization energy at 298.15 K (kcal/mol): -1878.6151088941
Atomization enthalpy at 298.15 K (kcal/mol): -1889.877012917
Atomization free energy at 298.15 K (kcal/mol): -1731.122255989