Molecule SMILES: C1NC1C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.60593, 1.19384, 1.02061
Dipole moment mu (Debye): 1.3309
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1226.3254
Zero-point vibrational energy (Hartree): 0.173298
Internal energy at 0 K (Hartree): -365.982999
Internal energy at 298.15 K (Hartree): -365.97525
Enthalpy at 298.15 K (Hartree): -365.974306
Free energy at 298.15 K (Hartree): -366.01554
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1959.057370131
Atomization energy at 298.15 K (kcal/mol): -1971.9708778421
Atomization enthalpy at 298.15 K (kcal/mol): -1983.232781865
Atomization free energy at 298.15 K (kcal/mol): -1823.48467819