Molecule SMILES: O=CC1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.50063, 1.06798, 1.0068
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1161.3911
Zero-point vibrational energy (Hartree): 0.137108
Internal energy at 0 K (Hartree): -421.783922
Internal energy at 298.15 K (Hartree): -421.776992
Enthalpy at 298.15 K (Hartree): -421.776048
Free energy at 298.15 K (Hartree): -421.81557
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1710.0724665841
Atomization energy at 298.15 K (kcal/mol): -1720.8336184251
Atomization enthalpy at 298.15 K (kcal/mol): -1730.316534433
Atomization free energy at 298.15 K (kcal/mol): -1593.7919113391