Molecule SMILES: CCC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.5279, 1.76413, 1.1806
Dipole moment mu (Debye): 1.4598
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1108.5526
Zero-point vibrational energy (Hartree): 0.199555
Internal energy at 0 K (Hartree): -350.200614
Internal energy at 298.15 K (Hartree): -350.191296
Enthalpy at 298.15 K (Hartree): -350.190352
Free energy at 298.15 K (Hartree): -350.234075
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -2011.046490781
Atomization energy at 298.15 K (kcal/mol): -2024.7519148501
Atomization enthalpy at 298.15 K (kcal/mol): -2037.200438392
Atomization free energy at 298.15 K (kcal/mol): -1865.1738661141