Molecule SMILES: CN1CC1(C)CNC=O
Rotational constants A, B, C (GHz): 3.3712, 0.89462, 0.7992
Dipole moment mu (Debye): 4.4803
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1502.2339
Zero-point vibrational energy (Hartree): 0.181272
Internal energy at 0 K (Hartree): -420.40821
Internal energy at 298.15 K (Hartree): -420.398096
Enthalpy at 298.15 K (Hartree): -420.397152
Free energy at 298.15 K (Hartree): -420.443811
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1940.258455509
Atomization energy at 298.15 K (kcal/mol): -1952.5752021611
Atomization enthalpy at 298.15 K (kcal/mol): -1964.430102189
Atomization free energy at 298.15 K (kcal/mol): -1799.356329631