Molecule SMILES: COc1cnoc1CO
Rotational constants A, B, C (GHz): 2.17371, 1.69548, 1.00994
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1135.1596
Zero-point vibrational energy (Hartree): 0.123397
Internal energy at 0 K (Hartree): -474.989099
Internal energy at 298.15 K (Hartree): -474.980348
Enthalpy at 298.15 K (Hartree): -474.979403
Free energy at 298.15 K (Hartree): -475.023429
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1553.5428565701
Atomization energy at 298.15 K (kcal/mol): -1562.27150676
Atomization enthalpy at 298.15 K (kcal/mol): -1571.160799254
Atomization free energy at 298.15 K (kcal/mol): -1445.066630758