Molecule SMILES: CC1C2NC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.79804, 1.44499, 1.2116
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1108.2305
Zero-point vibrational energy (Hartree): 0.172216
Internal energy at 0 K (Hartree): -403.141668
Internal energy at 298.15 K (Hartree): -403.133395
Enthalpy at 298.15 K (Hartree): -403.132451
Free energy at 298.15 K (Hartree): -403.174141
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1921.947742889
Atomization energy at 298.15 K (kcal/mol): -1934.5318083751
Atomization enthalpy at 298.15 K (kcal/mol): -1945.793712398
Atomization free energy at 298.15 K (kcal/mol): -1786.0763566641