Molecule SMILES: CC1=C(O)C=COC1=N
Rotational constants A, B, C (GHz): 2.31892, 1.85853, 1.03822
Dipole moment mu (Debye): 4.5318
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1091.6556
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -437.927904
Internal energy at 298.15 K (Hartree): -437.919632
Enthalpy at 298.15 K (Hartree): -437.918688
Free energy at 298.15 K (Hartree): -437.960653
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1651.8182960781
Atomization energy at 298.15 K (kcal/mol): -1660.848150588
Atomization enthalpy at 298.15 K (kcal/mol): -1669.738070591
Atomization free energy at 298.15 K (kcal/mol): -1542.606002209