Molecule SMILES: CCn1ccoc1=O
Rotational constants A, B, C (GHz): 3.50147, 1.89041, 1.34233
Dipole moment mu (Debye): 4.606
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 906.3867
Zero-point vibrational energy (Hartree): 0.119457
Internal energy at 0 K (Hartree): -399.855468
Internal energy at 298.15 K (Hartree): -399.848035
Enthalpy at 298.15 K (Hartree): -399.847091
Free energy at 298.15 K (Hartree): -399.888093
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1510.212105102
Atomization energy at 298.15 K (kcal/mol): -1518.87925941
Atomization enthalpy at 298.15 K (kcal/mol): -1527.176810917
Atomization free energy at 298.15 K (kcal/mol): -1410.049118522