Molecule SMILES: N=C1OC=CC=C1
Rotational constants A, B, C (GHz): 5.64138, 2.86433, 1.89976
Dipole moment mu (Debye): 3.2154
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 626.3181
Zero-point vibrational energy (Hartree): 0.092406
Internal energy at 0 K (Hartree): -323.407987
Internal energy at 298.15 K (Hartree): -323.402581
Enthalpy at 298.15 K (Hartree): -323.401637
Free energy at 298.15 K (Hartree): -323.437096
Heat capacity at 298.15 K (cal/mol K): 20.68
Atomization energy at 0 K (kcal/mol): -1270.280273898
Atomization energy at 298.15 K (kcal/mol): -1277.553730717
Atomization enthalpy at 298.15 K (kcal/mol): -1284.072921718
Atomization free energy at 298.15 K (kcal/mol): -1190.665069523