Molecule SMILES: CCC12CC1C1NC21C
Rotational constants A, B, C (GHz): 2.78788, 1.40824, 1.09029
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1208.2442
Zero-point vibrational energy (Hartree): 0.193517
Internal energy at 0 K (Hartree): -367.137811
Internal energy at 298.15 K (Hartree): -367.128791
Enthalpy at 298.15 K (Hartree): -367.127847
Free energy at 298.15 K (Hartree): -367.171106
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -2055.8606735251
Atomization energy at 298.15 K (kcal/mol): -2069.7537227851
Atomization enthalpy at 298.15 K (kcal/mol): -2082.201618818
Atomization free energy at 298.15 K (kcal/mol): -1907.3901615981