Molecule SMILES: CN1CC1C1OC2CC12
Rotational constants A, B, C (GHz): 3.49148, 1.13582, 1.11846
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1195.1399
Zero-point vibrational energy (Hartree): 0.170557
Internal energy at 0 K (Hartree): -403.059809
Internal energy at 298.15 K (Hartree): -403.051496
Enthalpy at 298.15 K (Hartree): -403.050552
Free energy at 298.15 K (Hartree): -403.092967
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1870.580483658
Atomization energy at 298.15 K (kcal/mol): -1883.139448784
Atomization enthalpy at 298.15 K (kcal/mol): -1894.401352807
Atomization free energy at 298.15 K (kcal/mol): -1735.138941098