Molecule SMILES: c1c(=O)c(coc1O)N
Rotational constants A, B, C (GHz): 3.35396, 1.37003, 0.97362
Dipole moment mu (Debye): 4.5408
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1112.4833
Zero-point vibrational energy (Hartree): 0.101922
Internal energy at 0 K (Hartree): -473.87517
Internal energy at 298.15 K (Hartree): -473.86755
Enthalpy at 298.15 K (Hartree): -473.866606
Free energy at 298.15 K (Hartree): -473.906977
Heat capacity at 298.15 K (cal/mol K): 29.655
Atomization energy at 0 K (kcal/mol): -1482.3940036231
Atomization energy at 298.15 K (kcal/mol): -1490.055261004
Atomization enthalpy at 298.15 K (kcal/mol): -1497.759188997
Atomization free energy at 298.15 K (kcal/mol): -1385.705534376