Molecule SMILES: CN=C1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.81106, 1.29376, 1.14037
Dipole moment mu (Debye): 2.4749
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1128.5624
Zero-point vibrational energy (Hartree): 0.160645
Internal energy at 0 K (Hartree): -419.177405
Internal energy at 298.15 K (Hartree): -419.16933
Enthalpy at 298.15 K (Hartree): -419.168386
Free energy at 298.15 K (Hartree): -419.212367
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1795.768860678
Atomization energy at 298.15 K (kcal/mol): -1807.587992693
Atomization enthalpy at 298.15 K (kcal/mol): -1818.256900711
Atomization free energy at 298.15 K (kcal/mol): -1667.836718321