Molecule SMILES: CC1(CCC1)CO
Rotational constants A, B, C (GHz): 3.87176, 2.11158, 1.84366
Dipole moment mu (Debye): 1.3245
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 798.4342
Zero-point vibrational energy (Hartree): 0.171027
Internal energy at 0 K (Hartree): -310.908453
Internal energy at 298.15 K (Hartree): -310.90048
Enthalpy at 298.15 K (Hartree): -310.899536
Free energy at 298.15 K (Hartree): -310.940089
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1731.903504694
Atomization energy at 298.15 K (kcal/mol): -1743.7866426271
Atomization enthalpy at 298.15 K (kcal/mol): -1754.456805663
Atomization free energy at 298.15 K (kcal/mol): -1607.383756279