Molecule SMILES: CCC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.55682, 1.62481, 1.25312
Dipole moment mu (Debye): 2.7202
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1081.6425
Zero-point vibrational energy (Hartree): 0.172478
Internal energy at 0 K (Hartree): -403.152095
Internal energy at 298.15 K (Hartree): -403.144069
Enthalpy at 298.15 K (Hartree): -403.143125
Free energy at 298.15 K (Hartree): -403.184497
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1928.490779232
Atomization energy at 298.15 K (kcal/mol): -1941.2298394411
Atomization enthalpy at 298.15 K (kcal/mol): -1952.491743464
Atomization free energy at 298.15 K (kcal/mol): -1792.5748398681