Molecule SMILES: C1CC1(C#N)NCC=O
Rotational constants A, B, C (GHz): 2.9459, 0.89377, 0.75269
Dipole moment mu (Debye): 4.2981
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1481.1835
Zero-point vibrational energy (Hartree): 0.133965
Internal energy at 0 K (Hartree): -417.995013
Internal energy at 298.15 K (Hartree): -417.985616
Enthalpy at 298.15 K (Hartree): -417.984672
Free energy at 298.15 K (Hartree): -418.030552
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1681.658859064
Atomization energy at 298.15 K (kcal/mol): -1690.8713186931
Atomization enthalpy at 298.15 K (kcal/mol): -1700.354234701
Atomization free energy at 298.15 K (kcal/mol): -1567.459751172