Molecule SMILES: N=C1OC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.93217, 1.6588, 1.52974
Dipole moment mu (Debye): 3.6696
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 884.3
Zero-point vibrational energy (Hartree): 0.12774
Internal energy at 0 K (Hartree): -437.874449
Internal energy at 298.15 K (Hartree): -437.868506
Enthalpy at 298.15 K (Hartree): -437.867562
Free energy at 298.15 K (Hartree): -437.904593
Heat capacity at 298.15 K (cal/mol K): 25.06
Atomization energy at 0 K (kcal/mol): -1618.2748024831
Atomization energy at 298.15 K (kcal/mol): -1628.7661254541
Atomization enthalpy at 298.15 K (kcal/mol): -1637.656045457
Atomization free energy at 298.15 K (kcal/mol): -1507.427847669