Molecule SMILES: CC1(O)CC=CC1CO
Rotational constants A, B, C (GHz): 2.26126, 1.37311, 1.06536
Dipole moment mu (Debye): 2.1847
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1221.7806
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -424.230416
Internal energy at 298.15 K (Hartree): -424.220903
Enthalpy at 298.15 K (Hartree): -424.219959
Free energy at 298.15 K (Hartree): -424.264248
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -1989.5662302021
Atomization energy at 298.15 K (kcal/mol): -2002.2607372721
Atomization enthalpy at 298.15 K (kcal/mol): -2014.1156373
Atomization free energy at 298.15 K (kcal/mol): -1847.914231069