Molecule SMILES: NC1COC1=NC1CC1
Rotational constants A, B, C (GHz): 3.883, 0.88234, 0.7836
Dipole moment mu (Debye): 0.8511
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1503.4006
Zero-point vibrational energy (Hartree): 0.159943
Internal energy at 0 K (Hartree): -419.176895
Internal energy at 298.15 K (Hartree): -419.167967
Enthalpy at 298.15 K (Hartree): -419.167023
Free energy at 298.15 K (Hartree): -419.211331
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1795.448831088
Atomization energy at 298.15 K (kcal/mol): -1806.732697926
Atomization enthalpy at 298.15 K (kcal/mol): -1817.401605944
Atomization free energy at 298.15 K (kcal/mol): -1667.186618997