Molecule SMILES: N#CC1CC2C3CN1C23
Rotational constants A, B, C (GHz): 3.81951, 1.4399, 1.27465
Dipole moment mu (Debye): 4.6763
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 994.164
Zero-point vibrational energy (Hartree): 0.139075
Internal energy at 0 K (Hartree): -380.840076
Internal energy at 298.15 K (Hartree): -380.833316
Enthalpy at 298.15 K (Hartree): -380.832372
Free energy at 298.15 K (Hartree): -380.87122
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1721.110349894
Atomization energy at 298.15 K (kcal/mol): -1731.9781782651
Atomization enthalpy at 298.15 K (kcal/mol): -1741.461094273
Atomization free energy at 298.15 K (kcal/mol): -1604.409363619