Molecule SMILES: CC1CCOC(C1)C=O
Rotational constants A, B, C (GHz): 2.5457, 1.2684, 1.0851
Dipole moment mu (Debye): 2.747
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1227.3518
Zero-point vibrational energy (Hartree): 0.182469
Internal energy at 0 K (Hartree): -424.24885
Internal energy at 298.15 K (Hartree): -424.239947
Enthalpy at 298.15 K (Hartree): -424.239003
Free energy at 298.15 K (Hartree): -424.282407
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -2001.1337311081
Atomization energy at 298.15 K (kcal/mol): -2014.211018668
Atomization enthalpy at 298.15 K (kcal/mol): -2026.0659186961
Atomization free energy at 298.15 K (kcal/mol): -1859.309167