Molecule SMILES: CC(O)C12NC1CC=C2
Rotational constants A, B, C (GHz): 3.24829, 1.31143, 1.09019
Dipole moment mu (Debye): 2.3848
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1170.4212
Zero-point vibrational energy (Hartree): 0.171251
Internal energy at 0 K (Hartree): -403.131569
Internal energy at 298.15 K (Hartree): -403.12293
Enthalpy at 298.15 K (Hartree): -403.121985
Free energy at 298.15 K (Hartree): -403.164533
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1915.610529498
Atomization energy at 298.15 K (kcal/mol): -1927.96492669
Atomization enthalpy at 298.15 K (kcal/mol): -1939.226203204
Atomization free energy at 298.15 K (kcal/mol): -1780.047250192