Molecule SMILES: C1C2C3C4C2CC1N34
Rotational constants A, B, C (GHz): 3.4701, 3.07161, 2.74086
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.1049
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 639.7321
Zero-point vibrational energy (Hartree): 0.146902
Internal energy at 0 K (Hartree): -326.694939
Internal energy at 298.15 K (Hartree): -326.690022
Enthalpy at 298.15 K (Hartree): -326.689078
Free energy at 298.15 K (Hartree): -326.723514
Heat capacity at 298.15 K (cal/mol K): 22.137
Atomization energy at 0 K (kcal/mol): -1682.487798453
Atomization energy at 298.15 K (kcal/mol): -1694.5121259111
Atomization enthalpy at 298.15 K (kcal/mol): -1703.995669428
Atomization free energy at 298.15 K (kcal/mol): -1566.9244859951