Molecule SMILES: CC1(OCOC1=N)C=O
Rotational constants A, B, C (GHz): 2.54127, 1.52394, 1.25375
Dipole moment mu (Debye): 3.654
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1035.229
Zero-point vibrational energy (Hartree): 0.122556
Internal energy at 0 K (Hartree): -475.04183
Internal energy at 298.15 K (Hartree): -475.033115
Enthalpy at 298.15 K (Hartree): -475.032171
Free energy at 298.15 K (Hartree): -475.075714
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1586.6320336491
Atomization energy at 298.15 K (kcal/mol): -1595.383274163
Atomization enthalpy at 298.15 K (kcal/mol): -1604.2731941661
Atomization free energy at 298.15 K (kcal/mol): -1477.875938823