Molecule SMILES: CN(C)C1=COC(=N)O1
Rotational constants A, B, C (GHz): 3.6637, 1.07613, 1.00087
Dipole moment mu (Debye): 3.5983
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1246.547
Zero-point vibrational energy (Hartree): 0.135056
Internal energy at 0 K (Hartree): -455.146386
Internal energy at 298.15 K (Hartree): -455.137582
Enthalpy at 298.15 K (Hartree): -455.136637
Free energy at 298.15 K (Hartree): -455.180508
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1639.9709261581
Atomization energy at 298.15 K (kcal/mol): -1649.554871115
Atomization enthalpy at 298.15 K (kcal/mol): -1659.037159614
Atomization free energy at 298.15 K (kcal/mol): -1524.626614341