Molecule SMILES: CC12CN=C3OC1C23N
Rotational constants A, B, C (GHz): 2.30906, 1.93178, 1.5574
Dipole moment mu (Debye): 4.7091
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 940.6946
Zero-point vibrational energy (Hartree): 0.133909
Internal energy at 0 K (Hartree): -417.860931
Internal energy at 298.15 K (Hartree): -417.852717
Enthalpy at 298.15 K (Hartree): -417.851773
Free energy at 298.15 K (Hartree): -417.892995
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1597.521197326
Atomization energy at 298.15 K (kcal/mol): -1607.476000102
Atomization enthalpy at 298.15 K (kcal/mol): -1616.95891611
Atomization free energy at 298.15 K (kcal/mol): -1481.141495659