Molecule SMILES: COC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.56395, 1.31646, 1.21525
Dipole moment mu (Debye): 1.3121
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1107.9665
Zero-point vibrational energy (Hartree): 0.172797
Internal energy at 0 K (Hartree): -403.06979
Internal energy at 298.15 K (Hartree): -403.062238
Enthalpy at 298.15 K (Hartree): -403.061294
Free energy at 298.15 K (Hartree): -403.10174
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1876.8436509871
Atomization energy at 298.15 K (kcal/mol): -1889.8801504621
Atomization enthalpy at 298.15 K (kcal/mol): -1901.142054485
Atomization free energy at 298.15 K (kcal/mol): -1740.644077555