Molecule SMILES: CC(C)C1(C)NC1CO
Rotational constants A, B, C (GHz): 2.42548, 1.02157, 0.92015
Dipole moment mu (Debye): 2.3198
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1452.9167
Zero-point vibrational energy (Hartree): 0.215826
Internal energy at 0 K (Hartree): -405.530324
Internal energy at 298.15 K (Hartree): -405.519387
Enthalpy at 298.15 K (Hartree): -405.518443
Free energy at 298.15 K (Hartree): -405.56647
Heat capacity at 298.15 K (cal/mol K): 40.6
Atomization energy at 0 K (kcal/mol): -2165.147640965
Atomization energy at 298.15 K (kcal/mol): -2179.6142334511
Atomization enthalpy at 298.15 K (kcal/mol): -2193.248121494
Atomization free energy at 298.15 K (kcal/mol): -2004.839171753