Molecule SMILES: COC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 2.26853, 1.47034, 1.28497
Dipole moment mu (Debye): 1.9734
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1062.4017
Zero-point vibrational energy (Hartree): 0.121852
Internal energy at 0 K (Hartree): -475.002779
Internal energy at 298.15 K (Hartree): -474.993767
Enthalpy at 298.15 K (Hartree): -474.992822
Free energy at 298.15 K (Hartree): -475.036903
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1562.1271796901
Atomization energy at 298.15 K (kcal/mol): -1570.692050031
Atomization enthalpy at 298.15 K (kcal/mol): -1579.581342525
Atomization free energy at 298.15 K (kcal/mol): -1453.521687024