Molecule SMILES: C1COCOCC1=NO
Rotational constants A, B, C (GHz): 3.19383, 1.218, 0.94761
Dipole moment mu (Debye): 0.4353
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1216.6614
Zero-point vibrational energy (Hartree): 0.148436
Internal energy at 0 K (Hartree): -476.173199
Internal energy at 298.15 K (Hartree): -476.164912
Enthalpy at 298.15 K (Hartree): -476.163968
Free energy at 298.15 K (Hartree): -476.206186
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1668.7246435561
Atomization energy at 298.15 K (kcal/mol): -1679.5215634101
Atomization enthalpy at 298.15 K (kcal/mol): -1689.597475423
Atomization free energy at 298.15 K (kcal/mol): -1546.034711385