Molecule SMILES: CCc1cnon1
Rotational constants A, B, C (GHz): 7.10211, 1.88973, 1.64198
Dipole moment mu (Debye): 3.7874
Isotropic polarizability alpha (Bohr^3): 54.89
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 749.9674
Zero-point vibrational energy (Hartree): 0.10222
Internal energy at 0 K (Hartree): -340.604189
Internal energy at 298.15 K (Hartree): -340.597835
Enthalpy at 298.15 K (Hartree): -340.596891
Free energy at 298.15 K (Hartree): -340.635149
Heat capacity at 298.15 K (cal/mol K): 22.183
Atomization energy at 0 K (kcal/mol): -1244.452003458
Atomization energy at 298.15 K (kcal/mol): -1252.01850698
Atomization enthalpy at 298.15 K (kcal/mol): -1259.130693986
Atomization free energy at 298.15 K (kcal/mol): -1159.004730437