Molecule SMILES: CC(C)C1(CCCC1)O
Rotational constants A, B, C (GHz): 2.72548, 1.18988, 1.05021
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1321.779
Zero-point vibrational energy (Hartree): 0.228603
Internal energy at 0 K (Hartree): -389.516943
Internal energy at 298.15 K (Hartree): -389.506704
Enthalpy at 298.15 K (Hartree): -389.50576
Free energy at 298.15 K (Hartree): -389.551728
Heat capacity at 298.15 K (cal/mol K): 39.588
Atomization energy at 0 K (kcal/mol): -2305.3551143801
Atomization energy at 298.15 K (kcal/mol): -2321.1488884011
Atomization enthalpy at 298.15 K (kcal/mol): -2335.375772449
Atomization free energy at 298.15 K (kcal/mol): -2137.8152314521