Molecule SMILES: CC1CN2C1C(O)C2=N
Rotational constants A, B, C (GHz): 2.36985, 1.4923, 1.17535
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1127.8128
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -419.164322
Internal energy at 298.15 K (Hartree): -419.155746
Enthalpy at 298.15 K (Hartree): -419.154802
Free energy at 298.15 K (Hartree): -419.197741
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1787.5591604311
Atomization energy at 298.15 K (kcal/mol): -1799.0639104371
Atomization enthalpy at 298.15 K (kcal/mol): -1809.732818455
Atomization free energy at 298.15 K (kcal/mol): -1658.658771687