Molecule SMILES: CC1C=C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.76116, 1.74225, 1.59021
Dipole moment mu (Debye): 0.9181
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 898.696
Zero-point vibrational energy (Hartree): 0.148015
Internal energy at 0 K (Hartree): -364.66335
Internal energy at 298.15 K (Hartree): -364.656563
Enthalpy at 298.15 K (Hartree): -364.655619
Free energy at 298.15 K (Hartree): -364.694031
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1758.817365704
Atomization energy at 298.15 K (kcal/mol): -1770.5574315851
Atomization enthalpy at 298.15 K (kcal/mol): -1780.633343598
Atomization free energy at 298.15 K (kcal/mol): -1635.4484687951