Molecule SMILES: c1cn[nH]c1CCC#N
Rotational constants A, B, C (GHz): 6.66554, 0.71736, 0.68237
Dipole moment mu (Debye): 1.6382
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1565.4481
Zero-point vibrational energy (Hartree): 0.12677
Internal energy at 0 K (Hartree): -396.968985
Internal energy at 298.15 K (Hartree): -396.960785
Enthalpy at 298.15 K (Hartree): -396.959841
Free energy at 298.15 K (Hartree): -397.003281
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1653.397736231
Atomization energy at 298.15 K (kcal/mol): -1662.472771389
Atomization enthalpy at 298.15 K (kcal/mol): -1671.362691392
Atomization free energy at 298.15 K (kcal/mol): -1545.052032291