Molecule SMILES: CC1(O)CCOC1=N
Rotational constants A, B, C (GHz): 2.64804, 2.30359, 1.67624
Dipole moment mu (Debye): 2.4864
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 842.0618
Zero-point vibrational energy (Hartree): 0.142529
Internal energy at 0 K (Hartree): -401.026224
Internal energy at 298.15 K (Hartree): -401.018458
Enthalpy at 298.15 K (Hartree): -401.017514
Free energy at 298.15 K (Hartree): -401.057913
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1617.0204119921
Atomization energy at 298.15 K (kcal/mol): -1627.255711291
Atomization enthalpy at 298.15 K (kcal/mol): -1636.739254808
Atomization free energy at 298.15 K (kcal/mol): -1502.899115216