Molecule SMILES: CC1(COC(N)=O)CN1
Rotational constants A, B, C (GHz): 3.75049, 0.8322, 0.78971
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1506.3156
Zero-point vibrational energy (Hartree): 0.158567
Internal energy at 0 K (Hartree): -456.365223
Internal energy at 298.15 K (Hartree): -456.355435
Enthalpy at 298.15 K (Hartree): -456.354491
Free energy at 298.15 K (Hartree): -456.401467
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1776.9504932771
Atomization energy at 298.15 K (kcal/mol): -1787.694074866
Atomization enthalpy at 298.15 K (kcal/mol): -1798.362982884
Atomization free energy at 298.15 K (kcal/mol): -1649.5667937861