Molecule SMILES: CC(CO)N1C=CC=C1
Rotational constants A, B, C (GHz): 3.73389, 0.95045, 0.91507
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1363.3837
Zero-point vibrational energy (Hartree): 0.171392
Internal energy at 0 K (Hartree): -403.178033
Internal energy at 298.15 K (Hartree): -403.168774
Enthalpy at 298.15 K (Hartree): -403.16783
Free energy at 298.15 K (Hartree): -403.212685
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1944.7671076741
Atomization energy at 298.15 K (kcal/mol): -1956.732449286
Atomization enthalpy at 298.15 K (kcal/mol): -1967.994353309
Atomization free energy at 298.15 K (kcal/mol): -1810.2630635601