Molecule SMILES: CC1CC1CCOC=O
Rotational constants A, B, C (GHz): 3.99889, 0.60289, 0.57347
Dipole moment mu (Debye): 4.3351
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1959.9998
Zero-point vibrational energy (Hartree): 0.180807
Internal energy at 0 K (Hartree): -424.239063
Internal energy at 298.15 K (Hartree): -424.22888
Enthalpy at 298.15 K (Hartree): -424.227936
Free energy at 298.15 K (Hartree): -424.276154
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1994.9923005251
Atomization energy at 298.15 K (kcal/mol): -2007.2663765651
Atomization enthalpy at 298.15 K (kcal/mol): -2019.121276593
Atomization free energy at 298.15 K (kcal/mol): -1855.3853532231