Molecule SMILES: C1C2CC1C1=C2OC=N1
Rotational constants A, B, C (GHz): 4.10924, 1.60249, 1.39798
Dipole moment mu (Debye): 2.0868
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 923.8065
Zero-point vibrational energy (Hartree): 0.128081
Internal energy at 0 K (Hartree): -400.718886
Internal energy at 298.15 K (Hartree): -400.712773
Enthalpy at 298.15 K (Hartree): -400.711828
Free energy at 298.15 K (Hartree): -400.749985
Heat capacity at 298.15 K (cal/mol K): 24.749
Atomization energy at 0 K (kcal/mol): -1657.3334726791
Atomization energy at 298.15 K (kcal/mol): -1667.7187466291
Atomization enthalpy at 298.15 K (kcal/mol): -1676.608039123
Atomization free energy at 298.15 K (kcal/mol): -1547.3418126321