Molecule SMILES: CC1C2NC2(C=O)C1C
Rotational constants A, B, C (GHz): 3.06752, 1.23617, 1.03891
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1218.4272
Zero-point vibrational energy (Hartree): 0.169983
Internal energy at 0 K (Hartree): -403.125953
Internal energy at 298.15 K (Hartree): -403.116857
Enthalpy at 298.15 K (Hartree): -403.115912
Free energy at 298.15 K (Hartree): -403.15944
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1912.086438954
Atomization energy at 298.15 K (kcal/mol): -1924.154064533
Atomization enthalpy at 298.15 K (kcal/mol): -1935.415341047
Atomization free energy at 298.15 K (kcal/mol): -1776.8513468551