Molecule SMILES: CC12CC3C4C1CC2N34
Rotational constants A, B, C (GHz): 2.81577, 2.19299, 1.66099
Dipole moment mu (Debye): 1.772
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 892.283
Zero-point vibrational energy (Hartree): 0.174568
Internal energy at 0 K (Hartree): -365.993033
Internal energy at 298.15 K (Hartree): -365.986506
Enthalpy at 298.15 K (Hartree): -365.985562
Free energy at 298.15 K (Hartree): -366.023351
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1965.3537954371
Atomization energy at 298.15 K (kcal/mol): -1979.0341191461
Atomization enthalpy at 298.15 K (kcal/mol): -1990.296023169
Atomization free energy at 298.15 K (kcal/mol): -1828.3861509891