Molecule SMILES: CC(O)C1(C)C(C)N1C
Rotational constants A, B, C (GHz): 1.95093, 1.32426, 1.22576
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1266.0824
Zero-point vibrational energy (Hartree): 0.213745
Internal energy at 0 K (Hartree): -405.521564
Internal energy at 298.15 K (Hartree): -405.510095
Enthalpy at 298.15 K (Hartree): -405.509151
Free energy at 298.15 K (Hartree): -405.557626
Heat capacity at 298.15 K (cal/mol K): 42.123
Atomization energy at 0 K (kcal/mol): -2159.6506621251
Atomization energy at 298.15 K (kcal/mol): -2173.783419823
Atomization enthalpy at 298.15 K (kcal/mol): -2187.417307866
Atomization free energy at 298.15 K (kcal/mol): -1999.2894821571