Molecule SMILES: C1NC11C=CC2CCC12
Rotational constants A, B, C (GHz): 3.18391, 1.50445, 1.21362
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1078.6214
Zero-point vibrational energy (Hartree): 0.173536
Internal energy at 0 K (Hartree): -365.985797
Internal energy at 298.15 K (Hartree): -365.978354
Enthalpy at 298.15 K (Hartree): -365.97741
Free energy at 298.15 K (Hartree): -366.017666
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1960.813140313
Atomization energy at 298.15 K (kcal/mol): -1973.9186657781
Atomization enthalpy at 298.15 K (kcal/mol): -1985.180569801
Atomization free energy at 298.15 K (kcal/mol): -1824.818762324