Molecule SMILES: CN1CC11CC2CC12O
Rotational constants A, B, C (GHz): 2.80782, 1.40025, 1.1958
Dipole moment mu (Debye): 0.9133
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1130.4949
Zero-point vibrational energy (Hartree): 0.169811
Internal energy at 0 K (Hartree): -403.080709
Internal energy at 298.15 K (Hartree): -403.071986
Enthalpy at 298.15 K (Hartree): -403.071041
Free energy at 298.15 K (Hartree): -403.113567
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1883.6954217581
Atomization energy at 298.15 K (kcal/mol): -1895.997108194
Atomization enthalpy at 298.15 K (kcal/mol): -1907.258384708
Atomization free energy at 298.15 K (kcal/mol): -1748.065626498