Molecule SMILES: CC12C=CCC1OC2=N
Rotational constants A, B, C (GHz): 2.52816, 1.69127, 1.41215
Dipole moment mu (Debye): 2.6642
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1005.097
Zero-point vibrational energy (Hartree): 0.148619
Internal energy at 0 K (Hartree): -401.968567
Internal energy at 298.15 K (Hartree): -401.960766
Enthalpy at 298.15 K (Hartree): -401.959822
Free energy at 298.15 K (Hartree): -402.000622
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1813.6679273941
Atomization energy at 298.15 K (kcal/mol): -1824.7710716401
Atomization enthalpy at 298.15 K (kcal/mol): -1834.846983653
Atomization free energy at 298.15 K (kcal/mol): -1690.9052041791