Molecule SMILES: N#CC1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.40042, 1.20094, 1.10152
Dipole moment mu (Debye): 5.7676
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1135.1217
Zero-point vibrational energy (Hartree): 0.136958
Internal energy at 0 K (Hartree): -380.820533
Internal energy at 298.15 K (Hartree): -380.812868
Enthalpy at 298.15 K (Hartree): -380.811923
Free energy at 298.15 K (Hartree): -380.852901
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1708.846941507
Atomization energy at 298.15 K (kcal/mol): -1719.146874233
Atomization enthalpy at 298.15 K (kcal/mol): -1728.629162732
Atomization free energy at 298.15 K (kcal/mol): -1592.914026248