Molecule SMILES: CCC12C(C)C3C1CN23
Rotational constants A, B, C (GHz): 2.09411, 1.80596, 1.20679
Dipole moment mu (Debye): 1.6204
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1147.3949
Zero-point vibrational energy (Hartree): 0.193929
Internal energy at 0 K (Hartree): -367.127162
Internal energy at 298.15 K (Hartree): -367.118425
Enthalpy at 298.15 K (Hartree): -367.117481
Free energy at 298.15 K (Hartree): -367.160331
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -2049.1783301841
Atomization energy at 298.15 K (kcal/mol): -2063.2489644911
Atomization enthalpy at 298.15 K (kcal/mol): -2075.696860524
Atomization free energy at 298.15 K (kcal/mol): -1900.6287521231