Molecule SMILES: CCC1C2C3N1CC23C
Rotational constants A, B, C (GHz): 4.56297, 1.0632, 0.97874
Dipole moment mu (Debye): 1.7294
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1322.3266
Zero-point vibrational energy (Hartree): 0.194264
Internal energy at 0 K (Hartree): -367.147988
Internal energy at 298.15 K (Hartree): -367.139264
Enthalpy at 298.15 K (Hartree): -367.13832
Free energy at 298.15 K (Hartree): -367.181034
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -2062.246832618
Atomization energy at 298.15 K (kcal/mol): -2076.3256245421
Atomization enthalpy at 298.15 K (kcal/mol): -2088.773520575
Atomization free energy at 298.15 K (kcal/mol): -1913.6200709501