Molecule SMILES: CC1N=C(C)N(C)C1=O
Rotational constants A, B, C (GHz): 2.30109, 1.66017, 1.03474
Dipole moment mu (Debye): 2.9927
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1183.5748
Zero-point vibrational energy (Hartree): 0.158751
Internal energy at 0 K (Hartree): -419.277968
Internal energy at 298.15 K (Hartree): -419.268502
Enthalpy at 298.15 K (Hartree): -419.267557
Free energy at 298.15 K (Hartree): -419.3121
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1858.873048245
Atomization energy at 298.15 K (kcal/mol): -1869.819315241
Atomization enthalpy at 298.15 K (kcal/mol): -1880.48759575
Atomization free energy at 298.15 K (kcal/mol): -1730.420073418