Molecule SMILES: CC1CC1N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.48974, 1.3376, 1.01934
Dipole moment mu (Debye): 3.4902
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1249.9553
Zero-point vibrational energy (Hartree): 0.181949
Internal energy at 0 K (Hartree): -420.43008
Internal energy at 298.15 K (Hartree): -420.419987
Enthalpy at 298.15 K (Hartree): -420.419043
Free energy at 298.15 K (Hartree): -420.465008
Heat capacity at 298.15 K (cal/mol K): 37.324
Atomization energy at 0 K (kcal/mol): -1953.982077339
Atomization energy at 298.15 K (kcal/mol): -1966.3120016801
Atomization enthalpy at 298.15 K (kcal/mol): -1978.166901708
Atomization free energy at 298.15 K (kcal/mol): -1812.6576379041