Molecule SMILES: CC12OC1C(=O)C=C2N
Rotational constants A, B, C (GHz): 2.70224, 1.58731, 1.13203
Dipole moment mu (Debye): 5.9894
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1064.1914
Zero-point vibrational energy (Hartree): 0.123789
Internal energy at 0 K (Hartree): -437.901679
Internal energy at 298.15 K (Hartree): -437.893455
Enthalpy at 298.15 K (Hartree): -437.892511
Free energy at 298.15 K (Hartree): -437.934018
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1635.3618725531
Atomization energy at 298.15 K (kcal/mol): -1644.421847495
Atomization enthalpy at 298.15 K (kcal/mol): -1653.311767498
Atomization free energy at 298.15 K (kcal/mol): -1525.892299994