Molecule SMILES: O=C1NCC1CC#N
Rotational constants A, B, C (GHz): 4.00277, 1.45763, 1.12533
Dipole moment mu (Debye): 6.9256
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 995.3141
Zero-point vibrational energy (Hartree): 0.107755
Internal energy at 0 K (Hartree): -378.754315
Internal energy at 298.15 K (Hartree): -378.746643
Enthalpy at 298.15 K (Hartree): -378.745699
Free energy at 298.15 K (Hartree): -378.787178
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1434.809368644
Atomization energy at 298.15 K (kcal/mol): -1442.4379955571
Atomization enthalpy at 298.15 K (kcal/mol): -1450.142551059
Atomization free energy at 298.15 K (kcal/mol): -1341.429126845