Molecule SMILES: CC1OC2CCC12O
Rotational constants A, B, C (GHz): 2.61453, 2.20751, 1.7958
Dipole moment mu (Debye): 2.2645
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 850.0975
Zero-point vibrational energy (Hartree): 0.152898
Internal energy at 0 K (Hartree): -384.910073
Internal energy at 298.15 K (Hartree): -384.902304
Enthalpy at 298.15 K (Hartree): -384.90136
Free energy at 298.15 K (Hartree): -384.941878
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1692.7387854771
Atomization energy at 298.15 K (kcal/mol): -1703.861382502
Atomization enthalpy at 298.15 K (kcal/mol): -1713.937922024
Atomization free energy at 298.15 K (kcal/mol): -1572.312905778