Molecule SMILES: c1c(coc1NC=O)N
Rotational constants A, B, C (GHz): 3.80837, 1.07132, 0.83699
Dipole moment mu (Debye): 2.6678
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1290.5985
Zero-point vibrational energy (Hartree): 0.113586
Internal energy at 0 K (Hartree): -453.98937
Internal energy at 298.15 K (Hartree): -453.98115
Enthalpy at 298.15 K (Hartree): -453.980206
Free energy at 298.15 K (Hartree): -454.02244
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1541.784592928
Atomization energy at 298.15 K (kcal/mol): -1549.957897653
Atomization enthalpy at 298.15 K (kcal/mol): -1558.254821651
Atomization free energy at 298.15 K (kcal/mol): -1439.151103415