Molecule SMILES: N=C1OC2C3COC2C13
Rotational constants A, B, C (GHz): 4.37762, 1.42237, 1.36672
Dipole moment mu (Debye): 2.4741
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 950.8107
Zero-point vibrational energy (Hartree): 0.127494
Internal energy at 0 K (Hartree): -437.871386
Internal energy at 298.15 K (Hartree): -437.865268
Enthalpy at 298.15 K (Hartree): -437.864324
Free energy at 298.15 K (Hartree): -437.901739
Heat capacity at 298.15 K (cal/mol K): 25.361
Atomization energy at 0 K (kcal/mol): -1616.352742416
Atomization energy at 298.15 K (kcal/mol): -1626.7342513121
Atomization enthalpy at 298.15 K (kcal/mol): -1635.624171315
Atomization free energy at 298.15 K (kcal/mol): -1505.636936983