Molecule SMILES: CCN1C2CC1C1OC21
Rotational constants A, B, C (GHz): 2.95472, 1.51252, 1.25926
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1082.8822
Zero-point vibrational energy (Hartree): 0.171714
Internal energy at 0 K (Hartree): -403.076153
Internal energy at 298.15 K (Hartree): -403.068477
Enthalpy at 298.15 K (Hartree): -403.067533
Free energy at 298.15 K (Hartree): -403.108711
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1880.836490754
Atomization energy at 298.15 K (kcal/mol): -1893.795179113
Atomization enthalpy at 298.15 K (kcal/mol): -1905.057083136
Atomization free energy at 298.15 K (kcal/mol): -1745.0184427941