Molecule SMILES: CC1C(C#N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.18532, 1.57125, 1.02795
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1162.1139
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -418.046775
Internal energy at 298.15 K (Hartree): -418.037366
Enthalpy at 298.15 K (Hartree): -418.036422
Free energy at 298.15 K (Hartree): -418.081455
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1714.139979922
Atomization energy at 298.15 K (kcal/mol): -1723.3449094431
Atomization enthalpy at 298.15 K (kcal/mol): -1732.8278254511
Atomization free energy at 298.15 K (kcal/mol): -1599.4018417991