Molecule SMILES: c1c[nH]c2c1CCC=C2
Rotational constants A, B, C (GHz): 3.55408, 1.54946, 1.10895
Dipole moment mu (Debye): 1.4784
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1074.6474
Zero-point vibrational energy (Hartree): 0.151813
Internal energy at 0 K (Hartree): -364.872807
Internal energy at 298.15 K (Hartree): -364.865784
Enthalpy at 298.15 K (Hartree): -364.864839
Free energy at 298.15 K (Hartree): -364.903927
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1890.253518317
Atomization energy at 298.15 K (kcal/mol): -1901.8454920741
Atomization enthalpy at 298.15 K (kcal/mol): -1911.920776578
Atomization free energy at 298.15 K (kcal/mol): -1767.1600978591