Molecule SMILES: CC12CC1N=C(CO)N2
Rotational constants A, B, C (GHz): 3.32065, 1.18788, 0.98269
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1243.6843
Zero-point vibrational energy (Hartree): 0.159628
Internal energy at 0 K (Hartree): -419.205479
Internal energy at 298.15 K (Hartree): -419.196702
Enthalpy at 298.15 K (Hartree): -419.195758
Free energy at 298.15 K (Hartree): -419.238826
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1813.3855483441
Atomization energy at 298.15 K (kcal/mol): -1824.7641690411
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4330770591
Atomization free energy at 298.15 K (kcal/mol): -1684.4399789521