Molecule SMILES: C1C2CCC11OC=NC21
Rotational constants A, B, C (GHz): 3.51607, 1.77101, 1.52704
Dipole moment mu (Debye): 1.71
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 902.8726
Zero-point vibrational energy (Hartree): 0.151924
Internal energy at 0 K (Hartree): -401.934996
Internal energy at 298.15 K (Hartree): -401.928883
Enthalpy at 298.15 K (Hartree): -401.927939
Free energy at 298.15 K (Hartree): -401.965066
Heat capacity at 298.15 K (cal/mol K): 26.34
Atomization energy at 0 K (kcal/mol): -1792.6018227551
Atomization energy at 298.15 K (kcal/mol): -1804.7642021931
Atomization enthalpy at 298.15 K (kcal/mol): -1814.840114206
Atomization free energy at 298.15 K (kcal/mol): -1668.593494175