Molecule SMILES: N=COCC(=O)N1CC1
Rotational constants A, B, C (GHz): 2.88009, 1.03216, 0.94883
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1303.8173
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -455.126982
Internal energy at 298.15 K (Hartree): -455.117747
Enthalpy at 298.15 K (Hartree): -455.116803
Free energy at 298.15 K (Hartree): -455.162856
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1627.794741522
Atomization energy at 298.15 K (kcal/mol): -1637.1082301001
Atomization enthalpy at 298.15 K (kcal/mol): -1646.591146108
Atomization free energy at 298.15 K (kcal/mol): -1513.549825473