Molecule SMILES: CCC1C2NC1(C)C2=O
Rotational constants A, B, C (GHz): 2.76848, 1.21247, 1.01935
Dipole moment mu (Debye): 2.0663
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1264.6415
Zero-point vibrational energy (Hartree): 0.169992
Internal energy at 0 K (Hartree): -403.107458
Internal energy at 298.15 K (Hartree): -403.098257
Enthalpy at 298.15 K (Hartree): -403.097313
Free energy at 298.15 K (Hartree): -403.141462
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1900.480659999
Atomization energy at 298.15 K (kcal/mol): -1912.4823971331
Atomization enthalpy at 298.15 K (kcal/mol): -1923.744301156
Atomization free energy at 298.15 K (kcal/mol): -1765.569990053