Molecule SMILES: CC1OC1C1C2CCN12
Rotational constants A, B, C (GHz): 3.30628, 1.2443, 1.21053
Dipole moment mu (Debye): 1.4343
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1142.0654
Zero-point vibrational energy (Hartree): 0.17102
Internal energy at 0 K (Hartree): -403.07487
Internal energy at 298.15 K (Hartree): -403.066449
Enthalpy at 298.15 K (Hartree): -403.065505
Free energy at 298.15 K (Hartree): -403.108603
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1880.031396707
Atomization energy at 298.15 K (kcal/mol): -1892.522590861
Atomization enthalpy at 298.15 K (kcal/mol): -1903.784494884
Atomization free energy at 298.15 K (kcal/mol): -1744.950671822