Molecule SMILES: CC1=C(COCC1)C
Rotational constants A, B, C (GHz): 2.78966, 2.01009, 1.23678
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1022.7229
Zero-point vibrational energy (Hartree): 0.177139
Internal energy at 0 K (Hartree): -349.023283
Internal energy at 298.15 K (Hartree): -349.014779
Enthalpy at 298.15 K (Hartree): -349.013835
Free energy at 298.15 K (Hartree): -349.056
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1900.112312216
Atomization energy at 298.15 K (kcal/mol): -1912.551423123
Atomization enthalpy at 298.15 K (kcal/mol): -1923.813954655
Atomization free energy at 298.15 K (kcal/mol): -1767.143782625