Molecule SMILES: OCCC1=CCN2CC12
Rotational constants A, B, C (GHz): 4.13063, 0.86318, 0.78679
Dipole moment mu (Debye): 0.941
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1487.4547
Zero-point vibrational energy (Hartree): 0.171621
Internal energy at 0 K (Hartree): -403.12139
Internal energy at 298.15 K (Hartree): -403.112648
Enthalpy at 298.15 K (Hartree): -403.111704
Free energy at 298.15 K (Hartree): -403.155535
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1909.2231153871
Atomization energy at 298.15 K (kcal/mol): -1921.5128791521
Atomization enthalpy at 298.15 K (kcal/mol): -1932.774783175
Atomization free energy at 298.15 K (kcal/mol): -1774.4009242101