Molecule SMILES: ON=C1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.39053, 1.44928, 1.04687
Dipole moment mu (Debye): 3.3649
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1140.3913
Zero-point vibrational energy (Hartree): 0.122877
Internal energy at 0 K (Hartree): -437.784088
Internal energy at 298.15 K (Hartree): -437.775821
Enthalpy at 298.15 K (Hartree): -437.774877
Free energy at 298.15 K (Hartree): -437.817641
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1561.572461734
Atomization energy at 298.15 K (kcal/mol): -1570.6054537891
Atomization enthalpy at 298.15 K (kcal/mol): -1579.495373792
Atomization free energy at 298.15 K (kcal/mol): -1452.864685101