Molecule SMILES: C1CC(O1)C1C2CCN12
Rotational constants A, B, C (GHz): 3.34484, 1.34111, 1.22537
Dipole moment mu (Debye): 1.3693
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1102.8591
Zero-point vibrational energy (Hartree): 0.172591
Internal energy at 0 K (Hartree): -403.070312
Internal energy at 298.15 K (Hartree): -403.062433
Enthalpy at 298.15 K (Hartree): -403.061489
Free energy at 298.15 K (Hartree): -403.103232
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1877.1712106851
Atomization energy at 298.15 K (kcal/mol): -1890.002514717
Atomization enthalpy at 298.15 K (kcal/mol): -1901.26441874
Atomization free energy at 298.15 K (kcal/mol): -1741.580320983