Molecule SMILES: N=C1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.26142, 1.69527, 1.37461
Dipole moment mu (Debye): 3.3457
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 864.9625
Zero-point vibrational energy (Hartree): 0.094604
Internal energy at 0 K (Hartree): -398.573437
Internal energy at 298.15 K (Hartree): -398.566688
Enthalpy at 298.15 K (Hartree): -398.565743
Free energy at 298.15 K (Hartree): -398.604602
Heat capacity at 298.15 K (cal/mol K): 24.912
Atomization energy at 0 K (kcal/mol): -1333.577734237
Atomization energy at 298.15 K (kcal/mol): -1340.896999213
Atomization enthalpy at 298.15 K (kcal/mol): -1348.007931201
Atomization free energy at 298.15 K (kcal/mol): -1245.869546289