Molecule SMILES: CC1CC2NC1(C)C2=O
Rotational constants A, B, C (GHz): 2.46611, 1.68069, 1.2925
Dipole moment mu (Debye): 1.8804
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1063.4296
Zero-point vibrational energy (Hartree): 0.171568
Internal energy at 0 K (Hartree): -403.151205
Internal energy at 298.15 K (Hartree): -403.142684
Enthalpy at 298.15 K (Hartree): -403.14174
Free energy at 298.15 K (Hartree): -403.183848
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1927.932296222
Atomization energy at 298.15 K (kcal/mol): -1940.360739476
Atomization enthalpy at 298.15 K (kcal/mol): -1951.622643499
Atomization free energy at 298.15 K (kcal/mol): -1792.167586527