Molecule SMILES: CC12COC1=NC1CC21
Rotational constants A, B, C (GHz): 2.7421, 1.8129, 1.50264
Dipole moment mu (Debye): 3.5992
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 947.4334
Zero-point vibrational energy (Hartree): 0.148989
Internal energy at 0 K (Hartree): -401.907821
Internal energy at 298.15 K (Hartree): -401.900578
Enthalpy at 298.15 K (Hartree): -401.899634
Free energy at 298.15 K (Hartree): -401.939051
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1775.5492656801
Atomization energy at 298.15 K (kcal/mol): -1787.002559948
Atomization enthalpy at 298.15 K (kcal/mol): -1797.078471961
Atomization free energy at 298.15 K (kcal/mol): -1652.26884754