Molecule SMILES: c1cnoc1C2CC2
Rotational constants A, B, C (GHz): 6.04428, 1.47035, 1.3041
Dipole moment mu (Debye): 3.0805
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 931.7265
Zero-point vibrational energy (Hartree): 0.120437
Internal energy at 0 K (Hartree): -362.648945
Internal energy at 298.15 K (Hartree): -362.642349
Enthalpy at 298.15 K (Hartree): -362.641404
Free energy at 298.15 K (Hartree): -362.680236
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1517.2929166581
Atomization energy at 298.15 K (kcal/mol): -1526.4859235081
Atomization enthalpy at 298.15 K (kcal/mol): -1534.782847506
Atomization free energy at 298.15 K (kcal/mol): -1416.5488567441