Molecule SMILES: CC1=C2C3C4C(C1)C2N34
Rotational constants A, B, C (GHz): 3.46092, 1.808, 1.51614
Dipole moment mu (Debye): 2.6483
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 915.8587
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -364.683941
Internal energy at 298.15 K (Hartree): -364.677084
Enthalpy at 298.15 K (Hartree): -364.67614
Free energy at 298.15 K (Hartree): -364.714963
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1771.7384035231
Atomization energy at 298.15 K (kcal/mol): -1783.4345437741
Atomization enthalpy at 298.15 K (kcal/mol): -1793.510455787
Atomization free energy at 298.15 K (kcal/mol): -1648.5834871831