Molecule SMILES: C1C2C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.49568, 3.01902, 2.72296
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 642.072
Zero-point vibrational energy (Hartree): 0.14722
Internal energy at 0 K (Hartree): -326.697136
Internal energy at 298.15 K (Hartree): -326.692244
Enthalpy at 298.15 K (Hartree): -326.6913
Free energy at 298.15 K (Hartree): -326.725703
Heat capacity at 298.15 K (cal/mol K): 22.017
Atomization energy at 0 K (kcal/mol): -1683.866435726
Atomization energy at 298.15 K (kcal/mol): -1695.9064509091
Atomization enthalpy at 298.15 K (kcal/mol): -1705.389994426
Atomization free energy at 298.15 K (kcal/mol): -1568.2981031961