Molecule SMILES: N#CC1NC2CCC2=C1
Rotational constants A, B, C (GHz): 4.13668, 1.10797, 1.02432
Dipole moment mu (Debye): 4.8057
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1184.387
Zero-point vibrational energy (Hartree): 0.137943
Internal energy at 0 K (Hartree): -380.84998
Internal energy at 298.15 K (Hartree): -380.84245
Enthalpy at 298.15 K (Hartree): -380.841506
Free energy at 298.15 K (Hartree): -380.882239
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1727.32519903
Atomization energy at 298.15 K (kcal/mol): -1737.709845471
Atomization enthalpy at 298.15 K (kcal/mol): -1747.192761479
Atomization free energy at 298.15 K (kcal/mol): -1611.32388529