Molecule SMILES: CC12NC1C=C1CCC21
Rotational constants A, B, C (GHz): 3.04722, 1.58522, 1.27821
Dipole moment mu (Debye): 1.2069
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1059.4683
Zero-point vibrational energy (Hartree): 0.172766
Internal energy at 0 K (Hartree): -365.971031
Internal energy at 298.15 K (Hartree): -365.963452
Enthalpy at 298.15 K (Hartree): -365.962507
Free energy at 298.15 K (Hartree): -366.002557
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1951.547342419
Atomization energy at 298.15 K (kcal/mol): -1964.5675266601
Atomization enthalpy at 298.15 K (kcal/mol): -1975.828803174
Atomization free energy at 298.15 K (kcal/mol): -1815.337728843