Molecule SMILES: CC1C2OCC2C1C=O
Rotational constants A, B, C (GHz): 2.24297, 1.69716, 1.28132
Dipole moment mu (Debye): 2.9204
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1057.1383
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -422.997775
Internal energy at 298.15 K (Hartree): -422.989328
Enthalpy at 298.15 K (Hartree): -422.988384
Free energy at 298.15 K (Hartree): -423.031312
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1843.9245288471
Atomization energy at 298.15 K (kcal/mol): -1855.510855023
Atomization enthalpy at 298.15 K (kcal/mol): -1866.179763041
Atomization free energy at 298.15 K (kcal/mol): -1715.458376331