Molecule SMILES: CCC1C(C)CCC1O
Rotational constants A, B, C (GHz): 2.15695, 1.31163, 1.08047
Dipole moment mu (Debye): 1.5875
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1312.8737
Zero-point vibrational energy (Hartree): 0.229254
Internal energy at 0 K (Hartree): -389.511927
Internal energy at 298.15 K (Hartree): -389.501678
Enthalpy at 298.15 K (Hartree): -389.500733
Free energy at 298.15 K (Hartree): -389.546824
Heat capacity at 298.15 K (cal/mol K): 39.092
Atomization energy at 0 K (kcal/mol): -2302.2075292361
Atomization energy at 298.15 K (kcal/mol): -2317.9950281671
Atomization enthalpy at 298.15 K (kcal/mol): -2332.221284706
Atomization free energy at 298.15 K (kcal/mol): -2134.7379273161