Molecule SMILES: CC(=O)C1(C)CCC1O
Rotational constants A, B, C (GHz): 2.12432, 1.49327, 1.28745
Dipole moment mu (Debye): 3.4314
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1142.955
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -424.243186
Internal energy at 298.15 K (Hartree): -424.233596
Enthalpy at 298.15 K (Hartree): -424.232652
Free energy at 298.15 K (Hartree): -424.277255
Heat capacity at 298.15 K (cal/mol K): 36.514
Atomization energy at 0 K (kcal/mol): -1997.5795201321
Atomization energy at 298.15 K (kcal/mol): -2010.2257090091
Atomization enthalpy at 298.15 K (kcal/mol): -2022.080609037
Atomization free energy at 298.15 K (kcal/mol): -1856.0762406321