Molecule SMILES: CC12CN1C1C2OC1=N
Rotational constants A, B, C (GHz): 4.04848, 1.3705, 1.25226
Dipole moment mu (Debye): 2.9087
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1032.825
Zero-point vibrational energy (Hartree): 0.136172
Internal energy at 0 K (Hartree): -417.94579
Internal energy at 298.15 K (Hartree): -417.938273
Enthalpy at 298.15 K (Hartree): -417.937328
Free energy at 298.15 K (Hartree): -417.977559
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1650.770983557
Atomization energy at 298.15 K (kcal/mol): -1661.163160106
Atomization enthalpy at 298.15 K (kcal/mol): -1670.645448605
Atomization free energy at 298.15 K (kcal/mol): -1534.206166735