Molecule SMILES: CC1C2NC2(CO)C1C
Rotational constants A, B, C (GHz): 2.93687, 1.18986, 0.99619
Dipole moment mu (Debye): 2.2145
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1289.6169
Zero-point vibrational energy (Hartree): 0.193842
Internal energy at 0 K (Hartree): -404.306987
Internal energy at 298.15 K (Hartree): -404.297371
Enthalpy at 298.15 K (Hartree): -404.296427
Free energy at 298.15 K (Hartree): -404.340947
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -2025.344283346
Atomization energy at 298.15 K (kcal/mol): -2038.8627097331
Atomization enthalpy at 298.15 K (kcal/mol): -2051.310605766
Atomization free energy at 298.15 K (kcal/mol): -1877.0350412321