Molecule SMILES: CC1C23CCOC12CO3
Rotational constants A, B, C (GHz): 2.20831, 1.99758, 1.56418
Dipole moment mu (Debye): 1.0566
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 964.3397
Zero-point vibrational energy (Hartree): 0.159668
Internal energy at 0 K (Hartree): -422.96324
Internal energy at 298.15 K (Hartree): -422.955446
Enthalpy at 298.15 K (Hartree): -422.954502
Free energy at 298.15 K (Hartree): -422.995193
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1822.2535055321
Atomization energy at 298.15 K (kcal/mol): -1834.2495950851
Atomization enthalpy at 298.15 K (kcal/mol): -1844.918503103
Atomization free energy at 298.15 K (kcal/mol): -1692.79337876