Molecule SMILES: CC12CC1N1N=CN=C21
Rotational constants A, B, C (GHz): 3.92792, 1.5386, 1.29427
Dipole moment mu (Debye): 3.6396
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 980.8995
Zero-point vibrational energy (Hartree): 0.126506
Internal energy at 0 K (Hartree): -396.885628
Internal energy at 298.15 K (Hartree): -396.87868
Enthalpy at 298.15 K (Hartree): -396.877735
Free energy at 298.15 K (Hartree): -396.916848
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1601.090468518
Atomization energy at 298.15 K (kcal/mol): -1610.951144944
Atomization enthalpy at 298.15 K (kcal/mol): -1619.840437438
Atomization free energy at 298.15 K (kcal/mol): -1490.8145468941