Molecule SMILES: N=C(OC=O)C1CO1
Rotational constants A, B, C (GHz): 6.55315, 1.06929, 0.97222
Dipole moment mu (Debye): 3.0283
Isotropic polarizability alpha (Bohr^3): 56.99
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1122.228
Zero-point vibrational energy (Hartree): 0.093902
Internal energy at 0 K (Hartree): -435.734165
Internal energy at 298.15 K (Hartree): -435.726457
Enthalpy at 298.15 K (Hartree): -435.725513
Free energy at 298.15 K (Hartree): -435.767314
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1297.7601480261
Atomization energy at 298.15 K (kcal/mol): -1304.477004362
Atomization enthalpy at 298.15 K (kcal/mol): -1311.588563859
Atomization free energy at 298.15 K (kcal/mol): -1211.040914262