Molecule SMILES: CC12CC3C1OC23C=O
Rotational constants A, B, C (GHz): 2.6306, 1.50494, 1.40063
Dipole moment mu (Debye): 4.3233
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1016.1655
Zero-point vibrational energy (Hartree): 0.133806
Internal energy at 0 K (Hartree): -421.74313
Internal energy at 298.15 K (Hartree): -421.735198
Enthalpy at 298.15 K (Hartree): -421.734254
Free energy at 298.15 K (Hartree): -421.775574
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1684.4751194561
Atomization energy at 298.15 K (kcal/mol): -1694.6075072791
Atomization enthalpy at 298.15 K (kcal/mol): -1704.0904232871
Atomization free energy at 298.15 K (kcal/mol): -1568.6940613751