Molecule SMILES: N=C1CCC2(COC2)O1
Rotational constants A, B, C (GHz): 3.82545, 1.17082, 1.05899
Dipole moment mu (Debye): 1.8203
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1162.665
Zero-point vibrational energy (Hartree): 0.148822
Internal energy at 0 K (Hartree): -439.087352
Internal energy at 298.15 K (Hartree): -439.079537
Enthalpy at 298.15 K (Hartree): -439.078592
Free energy at 298.15 K (Hartree): -439.120335
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1751.5307311961
Atomization energy at 298.15 K (kcal/mol): -1762.6244628071
Atomization enthalpy at 298.15 K (kcal/mol): -1772.699747311
Atomization free energy at 298.15 K (kcal/mol): -1629.094312661