Molecule SMILES: CC1NC1C1CC(C)O1
Rotational constants A, B, C (GHz): 2.73521, 1.18817, 1.09584
Dipole moment mu (Debye): 2.1403
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1265.4927
Zero-point vibrational energy (Hartree): 0.194112
Internal energy at 0 K (Hartree): -404.313692
Internal energy at 298.15 K (Hartree): -404.30437
Enthalpy at 298.15 K (Hartree): -404.303426
Free energy at 298.15 K (Hartree): -404.348065
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -2029.551731191
Atomization energy at 298.15 K (kcal/mol): -2043.2546452241
Atomization enthalpy at 298.15 K (kcal/mol): -2055.702541257
Atomization free energy at 298.15 K (kcal/mol): -1881.5016502941