Molecule SMILES: CCC1CO1
Rotational constants A, B, C (GHz): 13.16352, 3.25269, 2.93666
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 45.95
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0976
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 471.3094
Zero-point vibrational energy (Hartree): 0.113861
Internal energy at 0 K (Hartree): -232.328175
Internal energy at 298.15 K (Hartree): -232.322501
Enthalpy at 298.15 K (Hartree): -232.321557
Free energy at 298.15 K (Hartree): -232.356864
Heat capacity at 298.15 K (cal/mol K): 19.579
Atomization energy at 0 K (kcal/mol): -1176.155178916
Atomization energy at 298.15 K (kcal/mol): -1184.148388558
Atomization enthalpy at 298.15 K (kcal/mol): -1191.261830582
Atomization free energy at 298.15 K (kcal/mol): -1094.782321832