Molecule SMILES: CN(C)CC(=O)OC=N
Rotational constants A, B, C (GHz): 3.37808, 0.82963, 0.73127
Dipole moment mu (Debye): 1.3338
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1596.6795
Zero-point vibrational energy (Hartree): 0.156992
Internal energy at 0 K (Hartree): -456.354731
Internal energy at 298.15 K (Hartree): -456.344451
Enthalpy at 298.15 K (Hartree): -456.343507
Free energy at 298.15 K (Hartree): -456.391797
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1770.3666688491
Atomization energy at 298.15 K (kcal/mol): -1780.80151601
Atomization enthalpy at 298.15 K (kcal/mol): -1791.470424028
Atomization free energy at 298.15 K (kcal/mol): -1643.498781756