Molecule SMILES: CC(=O)C1=CNCC1O
Rotational constants A, B, C (GHz): 2.61851, 1.37621, 0.96841
Dipole moment mu (Debye): 5.3165
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1209.9549
Zero-point vibrational energy (Hartree): 0.146855
Internal energy at 0 K (Hartree): -439.11351
Internal energy at 298.15 K (Hartree): -439.104159
Enthalpy at 298.15 K (Hartree): -439.103215
Free energy at 298.15 K (Hartree): -439.148087
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1767.9451116181
Atomization energy at 298.15 K (kcal/mol): -1778.074989405
Atomization enthalpy at 298.15 K (kcal/mol): -1788.150901418
Atomization free energy at 298.15 K (kcal/mol): -1646.508942429