Molecule SMILES: N=COCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.1228, 0.76907, 0.72752
Dipole moment mu (Debye): 4.3901
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1542.2778
Zero-point vibrational energy (Hartree): 0.135003
Internal energy at 0 K (Hartree): -455.120439
Internal energy at 298.15 K (Hartree): -455.111305
Enthalpy at 298.15 K (Hartree): -455.110361
Free energy at 298.15 K (Hartree): -455.155731
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1623.688950135
Atomization energy at 298.15 K (kcal/mol): -1633.0658171221
Atomization enthalpy at 298.15 K (kcal/mol): -1642.54873313
Atomization free energy at 298.15 K (kcal/mol): -1509.078823848