Molecule SMILES: CN=COC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.35746, 0.77374, 0.66527
Dipole moment mu (Debye): 1.8749
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1710.6245
Zero-point vibrational energy (Hartree): 0.156712
Internal energy at 0 K (Hartree): -456.382784
Internal energy at 298.15 K (Hartree): -456.372041
Enthalpy at 298.15 K (Hartree): -456.371097
Free energy at 298.15 K (Hartree): -456.419522
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -1787.9701788261
Atomization energy at 298.15 K (kcal/mol): -1798.11448932
Atomization enthalpy at 298.15 K (kcal/mol): -1808.783397338
Atomization free energy at 298.15 K (kcal/mol): -1660.896468781