Molecule SMILES: C1CC1(C#N)NC=O
Rotational constants A, B, C (GHz): 2.91711, 1.78072, 1.39618
Dipole moment mu (Debye): 4.9096
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 904.9501
Zero-point vibrational energy (Hartree): 0.106993
Internal energy at 0 K (Hartree): -378.740657
Internal energy at 298.15 K (Hartree): -378.732893
Enthalpy at 298.15 K (Hartree): -378.731949
Free energy at 298.15 K (Hartree): -378.773352
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1426.238850722
Atomization energy at 298.15 K (kcal/mol): -1433.809746807
Atomization enthalpy at 298.15 K (kcal/mol): -1441.514302309
Atomization free energy at 298.15 K (kcal/mol): -1332.753187411