Molecule SMILES: C1C=CCc2c1n[nH]n2
Rotational constants A, B, C (GHz): 3.57399, 1.62119, 1.1306
Dipole moment mu (Debye): 0.5566
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1019.0377
Zero-point vibrational energy (Hartree): 0.128969
Internal energy at 0 K (Hartree): -396.957987
Internal energy at 298.15 K (Hartree): -396.951349
Enthalpy at 298.15 K (Hartree): -396.950404
Free energy at 298.15 K (Hartree): -396.989138
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1646.496392249
Atomization energy at 298.15 K (kcal/mol): -1656.551596465
Atomization enthalpy at 298.15 K (kcal/mol): -1665.440888959
Atomization free energy at 298.15 K (kcal/mol): -1536.1771725041