Molecule SMILES: CC1CCOC1(C)C=O
Rotational constants A, B, C (GHz): 1.90932, 1.56751, 1.32801
Dipole moment mu (Debye): 2.1061
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1137.4436
Zero-point vibrational energy (Hartree): 0.180945
Internal energy at 0 K (Hartree): -424.250484
Internal energy at 298.15 K (Hartree): -424.240888
Enthalpy at 298.15 K (Hartree): -424.239944
Free energy at 298.15 K (Hartree): -424.2857
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -2002.159080814
Atomization energy at 298.15 K (kcal/mol): -2014.801504637
Atomization enthalpy at 298.15 K (kcal/mol): -2026.656404665
Atomization free energy at 298.15 K (kcal/mol): -1861.375554137