Molecule SMILES: CC1(C)NC(=O)C1O
Rotational constants A, B, C (GHz): 2.98043, 1.81031, 1.48095
Dipole moment mu (Debye): 2.9161
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 917.7384
Zero-point vibrational energy (Hartree): 0.140052
Internal energy at 0 K (Hartree): -401.025094
Internal energy at 298.15 K (Hartree): -401.01627
Enthalpy at 298.15 K (Hartree): -401.015326
Free energy at 298.15 K (Hartree): -401.058052
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1616.3113268221
Atomization energy at 298.15 K (kcal/mol): -1625.8827215991
Atomization enthalpy at 298.15 K (kcal/mol): -1635.366265116
Atomization free energy at 298.15 K (kcal/mol): -1502.986338967