Molecule SMILES: N=COCC1CC(=O)N1
Rotational constants A, B, C (GHz): 3.70374, 0.86341, 0.74068
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1477.9593
Zero-point vibrational energy (Hartree): 0.135614
Internal energy at 0 K (Hartree): -455.158473
Internal energy at 298.15 K (Hartree): -455.149562
Enthalpy at 298.15 K (Hartree): -455.148618
Free energy at 298.15 K (Hartree): -455.19378
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1647.5556274411
Atomization energy at 298.15 K (kcal/mol): -1657.072428935
Atomization enthalpy at 298.15 K (kcal/mol): -1666.555344943
Atomization free energy at 298.15 K (kcal/mol): -1532.9549137891