Molecule SMILES: CC1CC1C(=O)CO
Rotational constants A, B, C (GHz): 4.21834, 1.20181, 1.11356
Dipole moment mu (Debye): 3.339
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1129.6363
Zero-point vibrational energy (Hartree): 0.152353
Internal energy at 0 K (Hartree): -384.950577
Internal energy at 298.15 K (Hartree): -384.941941
Enthalpy at 298.15 K (Hartree): -384.940996
Free energy at 298.15 K (Hartree): -384.983973
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1718.1554100131
Atomization energy at 298.15 K (kcal/mol): -1728.733956735
Atomization enthalpy at 298.15 K (kcal/mol): -1738.809868748
Atomization free energy at 298.15 K (kcal/mol): -1598.7278971331