Molecule SMILES: ON=C1CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.60857, 1.04293, 0.96292
Dipole moment mu (Debye): 0.6462
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1253.6934
Zero-point vibrational energy (Hartree): 0.146892
Internal energy at 0 K (Hartree): -439.010285
Internal energy at 298.15 K (Hartree): -439.001807
Enthalpy at 298.15 K (Hartree): -439.000863
Free energy at 298.15 K (Hartree): -439.043858
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1703.1704950931
Atomization energy at 298.15 K (kcal/mol): -1713.848188237
Atomization enthalpy at 298.15 K (kcal/mol): -1723.92410025
Atomization free energy at 298.15 K (kcal/mol): -1581.1043068681