Molecule SMILES: N=C1NC(=O)OCCO1
Rotational constants A, B, C (GHz): 2.47843, 1.67239, 1.04741
Dipole moment mu (Debye): 4.7086
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1074.0284
Zero-point vibrational energy (Hartree): 0.11465
Internal energy at 0 K (Hartree): -491.126654
Internal energy at 298.15 K (Hartree): -491.118921
Enthalpy at 298.15 K (Hartree): -491.117976
Free energy at 298.15 K (Hartree): -491.159985
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1491.255685721
Atomization energy at 298.15 K (kcal/mol): -1499.73395982
Atomization enthalpy at 298.15 K (kcal/mol): -1508.030256309
Atomization free energy at 298.15 K (kcal/mol): -1388.529952385