Molecule SMILES: CC1CC2OC=NC12C
Rotational constants A, B, C (GHz): 2.26506, 1.69227, 1.49517
Dipole moment mu (Debye): 1.408
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1031.8044
Zero-point vibrational energy (Hartree): 0.171511
Internal energy at 0 K (Hartree): -403.165999
Internal energy at 298.15 K (Hartree): -403.157661
Enthalpy at 298.15 K (Hartree): -403.156717
Free energy at 298.15 K (Hartree): -403.198665
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1937.2156643681
Atomization energy at 298.15 K (kcal/mol): -1949.7589417691
Atomization enthalpy at 298.15 K (kcal/mol): -1961.020845792
Atomization free energy at 298.15 K (kcal/mol): -1801.46538738