Molecule SMILES: OC1(CC1NC=O)C#N
Rotational constants A, B, C (GHz): 3.25494, 0.94256, 0.8578
Dipole moment mu (Debye): 5.1662
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1332.084
Zero-point vibrational energy (Hartree): 0.111236
Internal energy at 0 K (Hartree): -453.95548
Internal energy at 298.15 K (Hartree): -453.946535
Enthalpy at 298.15 K (Hartree): -453.94559
Free energy at 298.15 K (Hartree): -453.990043
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1520.5183129181
Atomization energy at 298.15 K (kcal/mol): -1528.236673618
Atomization enthalpy at 298.15 K (kcal/mol): -1536.532970107
Atomization free energy at 298.15 K (kcal/mol): -1418.8216943421