Molecule SMILES: CCN=C1OC2CC12
Rotational constants A, B, C (GHz): 6.03102, 1.16393, 1.12667
Dipole moment mu (Debye): 2.1228
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1122.0111
Zero-point vibrational energy (Hartree): 0.141766
Internal energy at 0 K (Hartree): -363.829725
Internal energy at 298.15 K (Hartree): -363.821999
Enthalpy at 298.15 K (Hartree): -363.821055
Free energy at 298.15 K (Hartree): -363.862734
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1630.391373764
Atomization energy at 298.15 K (kcal/mol): -1640.652400932
Atomization enthalpy at 298.15 K (kcal/mol): -1650.135944449
Atomization free energy at 298.15 K (kcal/mol): -1517.35441254