Molecule SMILES: CC1C2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.82125, 2.12467, 1.5278
Dipole moment mu (Debye): 3.0395
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 895.4827
Zero-point vibrational energy (Hartree): 0.141335
Internal energy at 0 K (Hartree): -363.847564
Internal energy at 298.15 K (Hartree): -363.839739
Enthalpy at 298.15 K (Hartree): -363.838795
Free energy at 298.15 K (Hartree): -363.879327
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1641.585506815
Atomization energy at 298.15 K (kcal/mol): -1651.7844105921
Atomization enthalpy at 298.15 K (kcal/mol): -1661.267954109
Atomization free energy at 298.15 K (kcal/mol): -1527.766669377