Molecule SMILES: CCC1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.81556, 0.95595, 0.92981
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1402.3257
Zero-point vibrational energy (Hartree): 0.194372
Internal energy at 0 K (Hartree): -367.153329
Internal energy at 298.15 K (Hartree): -367.144466
Enthalpy at 298.15 K (Hartree): -367.143522
Free energy at 298.15 K (Hartree): -367.187047
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -2065.598358187
Atomization energy at 298.15 K (kcal/mol): -2079.5899263601
Atomization enthalpy at 298.15 K (kcal/mol): -2092.037822393
Atomization free energy at 298.15 K (kcal/mol): -1917.3932825671