Molecule SMILES: CC(C)N1C2C3OC2C13
Rotational constants A, B, C (GHz): 4.11748, 1.13394, 1.03148
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1223.9158
Zero-point vibrational energy (Hartree): 0.1691
Internal energy at 0 K (Hartree): -403.027216
Internal energy at 298.15 K (Hartree): -403.018916
Enthalpy at 298.15 K (Hartree): -403.017972
Free energy at 298.15 K (Hartree): -403.06009
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1850.128082821
Atomization energy at 298.15 K (kcal/mol): -1862.695205564
Atomization enthalpy at 298.15 K (kcal/mol): -1873.957109587
Atomization free energy at 298.15 K (kcal/mol): -1714.508327705