Molecule SMILES: CCN1C2CC2(O)C1=N
Rotational constants A, B, C (GHz): 2.82247, 1.35303, 1.08417
Dipole moment mu (Debye): 2.9659
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1170.6748
Zero-point vibrational energy (Hartree): 0.158333
Internal energy at 0 K (Hartree): -419.165516
Internal energy at 298.15 K (Hartree): -419.156424
Enthalpy at 298.15 K (Hartree): -419.155479
Free energy at 298.15 K (Hartree): -419.199427
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1788.3084061771
Atomization energy at 298.15 K (kcal/mol): -1799.4893615391
Atomization enthalpy at 298.15 K (kcal/mol): -1810.157642048
Atomization free energy at 298.15 K (kcal/mol): -1659.7167518611