Molecule SMILES: CCC(C)N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.01893, 1.2142, 1.05697
Dipole moment mu (Debye): 3.5063
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1342.2186
Zero-point vibrational energy (Hartree): 0.204402
Internal energy at 0 K (Hartree): -421.65451
Internal energy at 298.15 K (Hartree): -421.64324
Enthalpy at 298.15 K (Hartree): -421.642295
Free energy at 298.15 K (Hartree): -421.691311
Heat capacity at 298.15 K (cal/mol K): 40.563
Atomization energy at 0 K (kcal/mol): -2094.4713022951
Atomization energy at 298.15 K (kcal/mol): -2107.8397540311
Atomization enthalpy at 298.15 K (kcal/mol): -2120.88001856
Atomization free energy at 298.15 K (kcal/mol): -1940.951225445