Molecule SMILES: NC(=O)C1OCOC1=N
Rotational constants A, B, C (GHz): 2.45519, 1.71025, 1.15123
Dipole moment mu (Debye): 2.0512
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1027.2174
Zero-point vibrational energy (Hartree): 0.113855
Internal energy at 0 K (Hartree): -491.123313
Internal energy at 298.15 K (Hartree): -491.115352
Enthalpy at 298.15 K (Hartree): -491.114408
Free energy at 298.15 K (Hartree): -491.156439
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1489.1591781521
Atomization energy at 298.15 K (kcal/mol): -1497.494380199
Atomization enthalpy at 298.15 K (kcal/mol): -1505.7913041971
Atomization free energy at 298.15 K (kcal/mol): -1386.304805471