Molecule SMILES: O=CNCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.43784, 0.7047, 0.65597
Dipole moment mu (Debye): 2.2351
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1653.3682
Zero-point vibrational energy (Hartree): 0.135516
Internal energy at 0 K (Hartree): -455.159814
Internal energy at 298.15 K (Hartree): -455.150637
Enthalpy at 298.15 K (Hartree): -455.149693
Free energy at 298.15 K (Hartree): -455.19571
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1648.39711701
Atomization energy at 298.15 K (kcal/mol): -1657.7470011101
Atomization enthalpy at 298.15 K (kcal/mol): -1667.229917118
Atomization free energy at 298.15 K (kcal/mol): -1534.166006159