Molecule SMILES: CC12C3C4CC1CC2N34
Rotational constants A, B, C (GHz): 2.56039, 2.01977, 1.79255
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 909.4241
Zero-point vibrational energy (Hartree): 0.173659
Internal energy at 0 K (Hartree): -365.966137
Internal energy at 298.15 K (Hartree): -365.959296
Enthalpy at 298.15 K (Hartree): -365.958351
Free energy at 298.15 K (Hartree): -365.996776
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1948.4763133731
Atomization energy at 298.15 K (kcal/mol): -1961.9595992561
Atomization enthalpy at 298.15 K (kcal/mol): -1973.22087577
Atomization free energy at 298.15 K (kcal/mol): -1811.7100993141