Molecule SMILES: CC(N1CC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.47354, 1.26166, 1.0377
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1300.8717
Zero-point vibrational energy (Hartree): 0.215005
Internal energy at 0 K (Hartree): -405.526635
Internal energy at 298.15 K (Hartree): -405.51619
Enthalpy at 298.15 K (Hartree): -405.515246
Free energy at 298.15 K (Hartree): -405.561242
Heat capacity at 298.15 K (cal/mol K): 40.442
Atomization energy at 0 K (kcal/mol): -2162.832760264
Atomization energy at 298.15 K (kcal/mol): -2177.6080871781
Atomization enthalpy at 298.15 K (kcal/mol): -2191.241975221
Atomization free energy at 298.15 K (kcal/mol): -2001.558554701