Molecule SMILES: c1cnn2c1CCC=C2
Rotational constants A, B, C (GHz): 3.66932, 1.62901, 1.1626
Dipole moment mu (Debye): 2.592
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1022.8623
Zero-point vibrational energy (Hartree): 0.140524
Internal energy at 0 K (Hartree): -380.914545
Internal energy at 298.15 K (Hartree): -380.90789
Enthalpy at 298.15 K (Hartree): -380.906946
Free energy at 298.15 K (Hartree): -380.945509
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1767.840317615
Atomization energy at 298.15 K (kcal/mol): -1778.7740344311
Atomization enthalpy at 298.15 K (kcal/mol): -1788.256950439
Atomization free energy at 298.15 K (kcal/mol): -1651.0263797201