Molecule SMILES: N#CCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.3613, 1.13874, 1.07048
Dipole moment mu (Debye): 5.5102
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1134.1214
Zero-point vibrational energy (Hartree): 0.137637
Internal energy at 0 K (Hartree): -380.80178
Internal energy at 298.15 K (Hartree): -380.794528
Enthalpy at 298.15 K (Hartree): -380.793584
Free energy at 298.15 K (Hartree): -380.834103
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1697.07926523
Atomization energy at 298.15 K (kcal/mol): -1707.6383591731
Atomization enthalpy at 298.15 K (kcal/mol): -1717.121275181
Atomization free energy at 298.15 K (kcal/mol): -1581.1181120661