Molecule SMILES: ON=C1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.11005, 1.50089, 1.31745
Dipole moment mu (Debye): 1.6176
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 990.9145
Zero-point vibrational energy (Hartree): 0.124924
Internal energy at 0 K (Hartree): -437.774446
Internal energy at 298.15 K (Hartree): -437.767436
Enthalpy at 298.15 K (Hartree): -437.766492
Free energy at 298.15 K (Hartree): -437.80579
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1555.522019956
Atomization energy at 298.15 K (kcal/mol): -1565.343790824
Atomization enthalpy at 298.15 K (kcal/mol): -1574.233710827
Atomization free energy at 298.15 K (kcal/mol): -1445.428075942