Molecule SMILES: CC1NC1(CO)C1CN1
Rotational constants A, B, C (GHz): 2.51627, 1.22921, 1.03064
Dipole moment mu (Debye): 1.9842
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1259.3831
Zero-point vibrational energy (Hartree): 0.182933
Internal energy at 0 K (Hartree): -420.348883
Internal energy at 298.15 K (Hartree): -420.339504
Enthalpy at 298.15 K (Hartree): -420.33856
Free energy at 298.15 K (Hartree): -420.383216
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1903.030229066
Atomization energy at 298.15 K (kcal/mol): -1915.808194833
Atomization enthalpy at 298.15 K (kcal/mol): -1927.663094861
Atomization free energy at 298.15 K (kcal/mol): -1761.332421776