Molecule SMILES: CC12CN1CC2OC=N
Rotational constants A, B, C (GHz): 3.3467, 1.00922, 0.90554
Dipole moment mu (Debye): 2.4693
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1349.7347
Zero-point vibrational energy (Hartree): 0.158408
Internal energy at 0 K (Hartree): -419.16045
Internal energy at 298.15 K (Hartree): -419.151415
Enthalpy at 298.15 K (Hartree): -419.15047
Free energy at 298.15 K (Hartree): -419.195668
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1785.1294455831
Atomization energy at 298.15 K (kcal/mol): -1796.346168958
Atomization enthalpy at 298.15 K (kcal/mol): -1807.014449467
Atomization free energy at 298.15 K (kcal/mol): -1657.35794553