Molecule SMILES: CCC(=N)NC(=O)C
Rotational constants A, B, C (GHz): 5.18038, 1.06264, 0.89641
Dipole moment mu (Debye): 4.9072
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1299.6406
Zero-point vibrational energy (Hartree): 0.152498
Internal energy at 0 K (Hartree): -381.175161
Internal energy at 298.15 K (Hartree): -381.165605
Enthalpy at 298.15 K (Hartree): -381.164661
Free energy at 298.15 K (Hartree): -381.210983
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1698.20878143
Atomization energy at 298.15 K (kcal/mol): -1708.209392363
Atomization enthalpy at 298.15 K (kcal/mol): -1718.285931885
Atomization free energy at 298.15 K (kcal/mol): -1579.943415218