Molecule SMILES: CC1CC1(C)NC(N)=O
Rotational constants A, B, C (GHz): 3.54804, 0.92398, 0.89196
Dipole moment mu (Debye): 3.3941
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1427.4793
Zero-point vibrational energy (Hartree): 0.18139
Internal energy at 0 K (Hartree): -420.443357
Internal energy at 298.15 K (Hartree): -420.433076
Enthalpy at 298.15 K (Hartree): -420.432131
Free energy at 298.15 K (Hartree): -420.478419
Heat capacity at 298.15 K (cal/mol K): 38.405
Atomization energy at 0 K (kcal/mol): -1962.313514332
Atomization energy at 298.15 K (kcal/mol): -1974.5254669811
Atomization enthalpy at 298.15 K (kcal/mol): -1986.3797395001
Atomization free energy at 298.15 K (kcal/mol): -1821.073161103