Molecule SMILES: C1C23CCC12N=CO3
Rotational constants A, B, C (GHz): 3.86099, 2.43064, 2.23164
Dipole moment mu (Debye): 1.3083
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 686.9934
Zero-point vibrational energy (Hartree): 0.120823
Internal energy at 0 K (Hartree): -362.616293
Internal energy at 298.15 K (Hartree): -362.610489
Enthalpy at 298.15 K (Hartree): -362.609545
Free energy at 298.15 K (Hartree): -362.64578
Heat capacity at 298.15 K (cal/mol K): 23.762
Atomization energy at 0 K (kcal/mol): -1496.80349279
Atomization energy at 298.15 K (kcal/mol): -1506.493486768
Atomization enthalpy at 298.15 K (kcal/mol): -1514.791038275
Atomization free energy at 298.15 K (kcal/mol): -1394.9274066401