Molecule SMILES: CC(O)C1=C(C)NC=C1
Rotational constants A, B, C (GHz): 2.48243, 1.4085, 0.95741
Dipole moment mu (Debye): 2.5574
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1256.1833
Zero-point vibrational energy (Hartree): 0.17093
Internal energy at 0 K (Hartree): -403.193003
Internal energy at 298.15 K (Hartree): -403.18349
Enthalpy at 298.15 K (Hartree): -403.182546
Free energy at 298.15 K (Hartree): -403.22729
Heat capacity at 298.15 K (cal/mol K): 35.776
Atomization energy at 0 K (kcal/mol): -1954.160917404
Atomization energy at 298.15 K (kcal/mol): -1965.96687173
Atomization enthalpy at 298.15 K (kcal/mol): -1977.228775753
Atomization free energy at 298.15 K (kcal/mol): -1819.427832505