Molecule SMILES: CC1(OC=O)C2CCC12
Rotational constants A, B, C (GHz): 3.95117, 1.00587, 0.95307
Dipole moment mu (Debye): 4.2318
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1290.2964
Zero-point vibrational energy (Hartree): 0.158007
Internal energy at 0 K (Hartree): -423.017183
Internal energy at 298.15 K (Hartree): -423.008526
Enthalpy at 298.15 K (Hartree): -423.007582
Free energy at 298.15 K (Hartree): -423.050468
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1856.103223519
Atomization energy at 298.15 K (kcal/mol): -1867.5577728051
Atomization enthalpy at 298.15 K (kcal/mol): -1878.226680823
Atomization free energy at 298.15 K (kcal/mol): -1727.4789387351