Molecule SMILES: CC12NC1C1CC21O
Rotational constants A, B, C (GHz): 3.01825, 2.43438, 1.66093
Dipole moment mu (Debye): 1.1485
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 818.3022
Zero-point vibrational energy (Hartree): 0.141248
Internal energy at 0 K (Hartree): -363.773619
Internal energy at 298.15 K (Hartree): -363.766199
Enthalpy at 298.15 K (Hartree): -363.765255
Free energy at 298.15 K (Hartree): -363.804584
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1595.18435381
Atomization energy at 298.15 K (kcal/mol): -1605.637398732
Atomization enthalpy at 298.15 K (kcal/mol): -1615.120942249
Atomization free energy at 298.15 K (kcal/mol): -1480.86476419