Molecule SMILES: ON=C1CC(C1)OC=O
Rotational constants A, B, C (GHz): 7.2442, 0.6511, 0.61712
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1692.7972
Zero-point vibrational energy (Hartree): 0.121773
Internal energy at 0 K (Hartree): -474.986398
Internal energy at 298.15 K (Hartree): -474.977463
Enthalpy at 298.15 K (Hartree): -474.976518
Free energy at 298.15 K (Hartree): -475.021469
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1551.8479547611
Atomization energy at 298.15 K (kcal/mol): -1560.4611432951
Atomization enthalpy at 298.15 K (kcal/mol): -1569.350435789
Atomization free energy at 298.15 K (kcal/mol): -1443.8367131181