Molecule SMILES: CCC1(COC1)CC=O
Rotational constants A, B, C (GHz): 2.30686, 1.24883, 0.97924
Dipole moment mu (Debye): 3.7524
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1295.2039
Zero-point vibrational energy (Hartree): 0.180641
Internal energy at 0 K (Hartree): -424.212972
Internal energy at 298.15 K (Hartree): -424.203248
Enthalpy at 298.15 K (Hartree): -424.202304
Free energy at 298.15 K (Hartree): -424.248127
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -1978.6199632061
Atomization energy at 298.15 K (kcal/mol): -1991.182065877
Atomization enthalpy at 298.15 K (kcal/mol): -2003.0369659051
Atomization free energy at 298.15 K (kcal/mol): -1837.7981584801