Molecule SMILES: C1CC2C=CC1OC=N2
Rotational constants A, B, C (GHz): 2.22849, 2.16441, 1.88755
Dipole moment mu (Debye): 2.228
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 873.6133
Zero-point vibrational energy (Hartree): 0.152078
Internal energy at 0 K (Hartree): -401.964507
Internal energy at 298.15 K (Hartree): -401.957824
Enthalpy at 298.15 K (Hartree): -401.95688
Free energy at 298.15 K (Hartree): -401.995263
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1811.1202408541
Atomization energy at 298.15 K (kcal/mol): -1822.9249401621
Atomization enthalpy at 298.15 K (kcal/mol): -1833.000852175
Atomization free energy at 298.15 K (kcal/mol): -1687.5423834481