Molecule SMILES: CN(C=O)C1CCOC1
Rotational constants A, B, C (GHz): 2.87182, 1.1402, 1.00851
Dipole moment mu (Debye): 4.602
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1264.2102
Zero-point vibrational energy (Hartree): 0.171866
Internal energy at 0 K (Hartree): -440.306738
Internal energy at 298.15 K (Hartree): -440.297569
Enthalpy at 298.15 K (Hartree): -440.296625
Free energy at 298.15 K (Hartree): -440.342
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1888.854800756
Atomization energy at 298.15 K (kcal/mol): -1900.875990669
Atomization enthalpy at 298.15 K (kcal/mol): -1912.137894692
Atomization free energy at 298.15 K (kcal/mol): -1754.47751346