Molecule SMILES: C1C2C3N1C21CCC=C31
Rotational constants A, B, C (GHz): 4.07255, 1.6052, 1.35103
Dipole moment mu (Debye): 1.6365
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 972.3911
Zero-point vibrational energy (Hartree): 0.149558
Internal energy at 0 K (Hartree): -364.689485
Internal energy at 298.15 K (Hartree): -364.682837
Enthalpy at 298.15 K (Hartree): -364.681893
Free energy at 298.15 K (Hartree): -364.720405
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1775.217313419
Atomization energy at 298.15 K (kcal/mol): -1787.0446030511
Atomization enthalpy at 298.15 K (kcal/mol): -1797.120515064
Atomization free energy at 298.15 K (kcal/mol): -1651.9983911611