Molecule SMILES: c1c2c(no1)CCC=C2
Rotational constants A, B, C (GHz): 3.61514, 1.56263, 1.12277
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1031.4781
Zero-point vibrational energy (Hartree): 0.127638
Internal energy at 0 K (Hartree): -400.767501
Internal energy at 298.15 K (Hartree): -400.760929
Enthalpy at 298.15 K (Hartree): -400.759985
Free energy at 298.15 K (Hartree): -400.798404
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1687.839822714
Atomization energy at 298.15 K (kcal/mol): -1697.937070033
Atomization enthalpy at 298.15 K (kcal/mol): -1706.826990036
Atomization free energy at 298.15 K (kcal/mol): -1577.725170903