Molecule SMILES: CCN1C2C3C1CC23C
Rotational constants A, B, C (GHz): 3.12016, 1.22915, 1.12612
Dipole moment mu (Debye): 0.8721
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1234.4439
Zero-point vibrational energy (Hartree): 0.194069
Internal energy at 0 K (Hartree): -367.149705
Internal energy at 298.15 K (Hartree): -367.141017
Enthalpy at 298.15 K (Hartree): -367.140073
Free energy at 298.15 K (Hartree): -367.182827
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -2063.324265571
Atomization energy at 298.15 K (kcal/mol): -2077.425647819
Atomization enthalpy at 298.15 K (kcal/mol): -2089.873543852
Atomization free energy at 298.15 K (kcal/mol): -1914.745194587