Molecule SMILES: CC12CC1N(C2)C(N)=O
Rotational constants A, B, C (GHz): 3.94212, 1.12008, 0.96409
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1254.6728
Zero-point vibrational energy (Hartree): 0.159561
Internal energy at 0 K (Hartree): -419.213526
Internal energy at 298.15 K (Hartree): -419.204704
Enthalpy at 298.15 K (Hartree): -419.20376
Free energy at 298.15 K (Hartree): -419.246952
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1818.4351132671
Atomization energy at 298.15 K (kcal/mol): -1829.7854960591
Atomization enthalpy at 298.15 K (kcal/mol): -1840.454404077
Atomization free energy at 298.15 K (kcal/mol): -1689.5391170861