Molecule SMILES: CCC1(CCOC1)C=O
Rotational constants A, B, C (GHz): 2.18046, 1.39314, 1.12447
Dipole moment mu (Debye): 2.7786
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1211.1371
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -424.242352
Internal energy at 298.15 K (Hartree): -424.232846
Enthalpy at 298.15 K (Hartree): -424.231902
Free energy at 298.15 K (Hartree): -424.277712
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1997.0561776261
Atomization energy at 298.15 K (kcal/mol): -2009.7550772591
Atomization enthalpy at 298.15 K (kcal/mol): -2021.609977287
Atomization free energy at 298.15 K (kcal/mol): -1856.3630122451