Molecule SMILES: CC1(CN(C1)CCO)O
Rotational constants A, B, C (GHz): 3.4319, 0.85149, 0.81479
Dipole moment mu (Debye): 2.6407
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1522.2402
Zero-point vibrational energy (Hartree): 0.192227
Internal energy at 0 K (Hartree): -441.452883
Internal energy at 298.15 K (Hartree): -441.442657
Enthalpy at 298.15 K (Hartree): -441.441712
Free energy at 298.15 K (Hartree): -441.488621
Heat capacity at 298.15 K (cal/mol K): 37.947
Atomization energy at 0 K (kcal/mol): -1980.219483647
Atomization energy at 298.15 K (kcal/mol): -1993.3545020351
Atomization enthalpy at 298.15 K (kcal/mol): -2005.801770559
Atomization free energy at 298.15 K (kcal/mol): -1832.769928863