Molecule SMILES: C1C23CCCC12N=CO3
Rotational constants A, B, C (GHz): 3.175, 1.7849, 1.52119
Dipole moment mu (Debye): 1.6603
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 920.5611
Zero-point vibrational energy (Hartree): 0.15097
Internal energy at 0 K (Hartree): -401.955437
Internal energy at 298.15 K (Hartree): -401.948849
Enthalpy at 298.15 K (Hartree): -401.947904
Free energy at 298.15 K (Hartree): -401.98599
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1805.4287342241
Atomization energy at 298.15 K (kcal/mol): -1817.2930468871
Atomization enthalpy at 298.15 K (kcal/mol): -1827.368331391
Atomization free energy at 298.15 K (kcal/mol): -1681.7234924911