Molecule SMILES: c1c[nH]c2c1CCC2
Rotational constants A, B, C (GHz): 4.55853, 1.98202, 1.42482
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 867.8053
Zero-point vibrational energy (Hartree): 0.146466
Internal energy at 0 K (Hartree): -326.773526
Internal energy at 298.15 K (Hartree): -326.767069
Enthalpy at 298.15 K (Hartree): -326.766125
Free energy at 298.15 K (Hartree): -326.803911
Heat capacity at 298.15 K (cal/mol K): 25.784
Atomization energy at 0 K (kcal/mol): -1731.8018482361
Atomization energy at 298.15 K (kcal/mol): -1742.8598118341
Atomization enthalpy at 298.15 K (kcal/mol): -1752.343355351
Atomization free energy at 298.15 K (kcal/mol): -1617.3743270681