Molecule SMILES: CC1CC2COC=NC12
Rotational constants A, B, C (GHz): 2.89932, 1.54404, 1.24531
Dipole moment mu (Debye): 1.9829
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1073.9477
Zero-point vibrational energy (Hartree): 0.173427
Internal energy at 0 K (Hartree): -403.156703
Internal energy at 298.15 K (Hartree): -403.148854
Enthalpy at 298.15 K (Hartree): -403.147909
Free energy at 298.15 K (Hartree): -403.189001
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1931.3823407041
Atomization energy at 298.15 K (kcal/mol): -1944.232470006
Atomization enthalpy at 298.15 K (kcal/mol): -1955.49374652
Atomization free energy at 298.15 K (kcal/mol): -1795.4011404041