Molecule SMILES: CCC12NC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.89248, 1.12161, 0.99895
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1253.4109
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.130995
Internal energy at 298.15 K (Hartree): -403.122403
Enthalpy at 298.15 K (Hartree): -403.121458
Free energy at 298.15 K (Hartree): -403.164131
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1915.250339332
Atomization energy at 298.15 K (kcal/mol): -1927.6342294471
Atomization enthalpy at 298.15 K (kcal/mol): -1938.895505961
Atomization free energy at 298.15 K (kcal/mol): -1779.794991574