Molecule SMILES: CC1C2OCC1N1CC21
Rotational constants A, B, C (GHz): 2.85048, 1.74975, 1.57427
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 956.8295
Zero-point vibrational energy (Hartree): 0.174201
Internal energy at 0 K (Hartree): -403.118997
Internal energy at 298.15 K (Hartree): -403.11195
Enthalpy at 298.15 K (Hartree): -403.111006
Free energy at 298.15 K (Hartree): -403.149957
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1907.72148635
Atomization energy at 298.15 K (kcal/mol): -1921.07487787
Atomization enthalpy at 298.15 K (kcal/mol): -1932.336781893
Atomization free energy at 298.15 K (kcal/mol): -1770.900679008