Molecule SMILES: COC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.12423, 1.54822, 1.10791
Dipole moment mu (Debye): 5.0641
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1164.7331
Zero-point vibrational energy (Hartree): 0.160258
Internal energy at 0 K (Hartree): -419.204376
Internal energy at 298.15 K (Hartree): -419.195137
Enthalpy at 298.15 K (Hartree): -419.194192
Free energy at 298.15 K (Hartree): -419.239818
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1812.6934059171
Atomization energy at 298.15 K (kcal/mol): -1823.782117456
Atomization enthalpy at 298.15 K (kcal/mol): -1834.450397965
Atomization free energy at 298.15 K (kcal/mol): -1685.0624678801