Molecule SMILES: O=C1NCCC(N1)C#N
Rotational constants A, B, C (GHz): 2.58507, 1.40251, 1.1428
Dipole moment mu (Debye): 4.3073
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1087.1483
Zero-point vibrational energy (Hartree): 0.127486
Internal energy at 0 K (Hartree): -434.129945
Internal energy at 298.15 K (Hartree): -434.121936
Enthalpy at 298.15 K (Hartree): -434.120992
Free energy at 298.15 K (Hartree): -434.162986
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1617.7257321081
Atomization energy at 298.15 K (kcal/mol): -1626.919993976
Atomization enthalpy at 298.15 K (kcal/mol): -1635.809913979
Atomization free energy at 298.15 K (kcal/mol): -1508.336480701