Molecule SMILES: CC1(CC1C#N)NC=O
Rotational constants A, B, C (GHz): 2.60296, 1.20469, 1.05573
Dipole moment mu (Debye): 6.5524
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1189.2036
Zero-point vibrational energy (Hartree): 0.134873
Internal energy at 0 K (Hartree): -418.037225
Internal energy at 298.15 K (Hartree): -418.027986
Enthalpy at 298.15 K (Hartree): -418.027042
Free energy at 298.15 K (Hartree): -418.0716
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1708.147268972
Atomization energy at 298.15 K (kcal/mol): -1717.458875023
Atomization enthalpy at 298.15 K (kcal/mol): -1726.941791031
Atomization free energy at 298.15 K (kcal/mol): -1593.2177406041