Molecule SMILES: C1CN(C1=O)CCC#N
Rotational constants A, B, C (GHz): 4.16211, 0.77678, 0.68911
Dipole moment mu (Debye): 5.0032
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1571.5955
Zero-point vibrational energy (Hartree): 0.136168
Internal energy at 0 K (Hartree): -418.045471
Internal energy at 298.15 K (Hartree): -418.036475
Enthalpy at 298.15 K (Hartree): -418.035531
Free energy at 298.15 K (Hartree): -418.080906
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1713.3217081861
Atomization energy at 298.15 K (kcal/mol): -1722.785798924
Atomization enthalpy at 298.15 K (kcal/mol): -1732.268714932
Atomization free energy at 298.15 K (kcal/mol): -1599.0573393581