Molecule SMILES: C1COCCN1C(=O)N
Rotational constants A, B, C (GHz): 3.30419, 1.19589, 0.93409
Dipole moment mu (Debye): 2.9938
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1239.5242
Zero-point vibrational energy (Hartree): 0.162105
Internal energy at 0 K (Hartree): -456.38352
Internal energy at 298.15 K (Hartree): -456.375113
Enthalpy at 298.15 K (Hartree): -456.374169
Free energy at 298.15 K (Hartree): -456.417021
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1788.43202545
Atomization energy at 298.15 K (kcal/mol): -1800.042196968
Atomization enthalpy at 298.15 K (kcal/mol): -1810.711104986
Atomization free energy at 298.15 K (kcal/mol): -1659.327068772