Molecule SMILES: CC1C2CC2OC1=N
Rotational constants A, B, C (GHz): 3.05313, 2.35854, 1.55146
Dipole moment mu (Debye): 2.8207
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 844.3286
Zero-point vibrational energy (Hartree): 0.143567
Internal energy at 0 K (Hartree): -363.871705
Internal energy at 298.15 K (Hartree): -363.864669
Enthalpy at 298.15 K (Hartree): -363.863725
Free energy at 298.15 K (Hartree): -363.902822
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1656.7342015841
Atomization energy at 298.15 K (kcal/mol): -1667.4282099621
Atomization enthalpy at 298.15 K (kcal/mol): -1676.911753479
Atomization free energy at 298.15 K (kcal/mol): -1542.5099933321