Molecule SMILES: CCC12CC3CN1C23C
Rotational constants A, B, C (GHz): 2.56289, 1.45334, 1.21995
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1171.2435
Zero-point vibrational energy (Hartree): 0.194214
Internal energy at 0 K (Hartree): -367.164625
Internal energy at 298.15 K (Hartree): -367.155724
Enthalpy at 298.15 K (Hartree): -367.15478
Free energy at 298.15 K (Hartree): -367.198016
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -2072.6866998511
Atomization energy at 298.15 K (kcal/mol): -2086.6544226821
Atomization enthalpy at 298.15 K (kcal/mol): -2099.102318715
Atomization free energy at 298.15 K (kcal/mol): -1924.2764287881