Molecule SMILES: CC1(C)NC11CNC1=O
Rotational constants A, B, C (GHz): 2.61597, 1.45684, 1.11957
Dipole moment mu (Debye): 2.609
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1142.1328
Zero-point vibrational energy (Hartree): 0.158407
Internal energy at 0 K (Hartree): -419.213463
Internal energy at 298.15 K (Hartree): -419.204178
Enthalpy at 298.15 K (Hartree): -419.203234
Free energy at 298.15 K (Hartree): -419.247222
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1818.3955802
Atomization energy at 298.15 K (kcal/mol): -1829.4554263251
Atomization enthalpy at 298.15 K (kcal/mol): -1840.124334343
Atomization free energy at 298.15 K (kcal/mol): -1689.7085445161