Molecule SMILES: CC12CC3C4C(C13)N4C2
Rotational constants A, B, C (GHz): 3.0765, 1.885, 1.62263
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 921.0423
Zero-point vibrational energy (Hartree): 0.173637
Internal energy at 0 K (Hartree): -365.964873
Internal energy at 298.15 K (Hartree): -365.95814
Enthalpy at 298.15 K (Hartree): -365.957196
Free energy at 298.15 K (Hartree): -365.995401
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1947.6831419971
Atomization energy at 298.15 K (kcal/mol): -1961.2341988521
Atomization enthalpy at 298.15 K (kcal/mol): -1972.496102875
Atomization free energy at 298.15 K (kcal/mol): -1810.8472744391