Molecule SMILES: ON=C1COC1C1CC1
Rotational constants A, B, C (GHz): 3.06435, 1.05798, 0.82583
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1377.1934
Zero-point vibrational energy (Hartree): 0.146347
Internal energy at 0 K (Hartree): -439.001273
Internal energy at 298.15 K (Hartree): -438.99249
Enthalpy at 298.15 K (Hartree): -438.991546
Free energy at 298.15 K (Hartree): -439.035459
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1697.5153839851
Atomization energy at 298.15 K (kcal/mol): -1708.001686884
Atomization enthalpy at 298.15 K (kcal/mol): -1718.077598897
Atomization free energy at 298.15 K (kcal/mol): -1575.833858777