Molecule SMILES: CC1C2N1C1C(C)C21O
Rotational constants A, B, C (GHz): 2.51134, 1.41822, 1.12317
Dipole moment mu (Debye): 2.7092
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1180.8259
Zero-point vibrational energy (Hartree): 0.169196
Internal energy at 0 K (Hartree): -403.051243
Internal energy at 298.15 K (Hartree): -403.042207
Enthalpy at 298.15 K (Hartree): -403.041263
Free energy at 298.15 K (Hartree): -403.084307
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1865.205241564
Atomization energy at 298.15 K (kcal/mol): -1877.3105176831
Atomization enthalpy at 298.15 K (kcal/mol): -1888.572421706
Atomization free energy at 298.15 K (kcal/mol): -1729.7047131581