Molecule SMILES: O=C1CC2OC3C2CC13
Rotational constants A, B, C (GHz): 2.84125, 1.88026, 1.60373
Dipole moment mu (Debye): 3.5623
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 885.3063
Zero-point vibrational energy (Hartree): 0.13835
Internal energy at 0 K (Hartree): -421.815825
Internal energy at 298.15 K (Hartree): -421.80946
Enthalpy at 298.15 K (Hartree): -421.808516
Free energy at 298.15 K (Hartree): -421.846445
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1730.0918862111
Atomization energy at 298.15 K (kcal/mol): -1741.2075806371
Atomization enthalpy at 298.15 K (kcal/mol): -1750.690496645
Atomization free energy at 298.15 K (kcal/mol): -1613.1662517141