Molecule SMILES: CC1NC11CC2CC12O
Rotational constants A, B, C (GHz): 2.85209, 1.34199, 1.14856
Dipole moment mu (Debye): 2.4975
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1161.0127
Zero-point vibrational energy (Hartree): 0.170182
Internal energy at 0 K (Hartree): -403.091477
Internal energy at 298.15 K (Hartree): -403.082673
Enthalpy at 298.15 K (Hartree): -403.081729
Free energy at 298.15 K (Hartree): -403.124513
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1890.45243867
Atomization energy at 298.15 K (kcal/mol): -1902.7032968771
Atomization enthalpy at 298.15 K (kcal/mol): -1913.9652009
Atomization free energy at 298.15 K (kcal/mol): -1754.934340012