Molecule SMILES: c1cc(=O)occ1N
Rotational constants A, B, C (GHz): 5.65405, 1.57235, 1.23269
Dipole moment mu (Debye): 5.4795
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 904.2327
Zero-point vibrational energy (Hartree): 0.096926
Internal energy at 0 K (Hartree): -398.649863
Internal energy at 298.15 K (Hartree): -398.643168
Enthalpy at 298.15 K (Hartree): -398.642223
Free energy at 298.15 K (Hartree): -398.680613
Heat capacity at 298.15 K (cal/mol K): 25.444
Atomization energy at 0 K (kcal/mol): -1381.535737071
Atomization energy at 298.15 K (kcal/mol): -1388.888887533
Atomization enthalpy at 298.15 K (kcal/mol): -1395.999819521
Atomization free energy at 298.15 K (kcal/mol): -1293.567132888