Molecule SMILES: C1CC1N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.45332, 1.38801, 0.95457
Dipole moment mu (Debye): 1.5283
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1213.0535
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -455.19186
Internal energy at 298.15 K (Hartree): -455.183081
Enthalpy at 298.15 K (Hartree): -455.182137
Free energy at 298.15 K (Hartree): -455.22599
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1668.506270424
Atomization energy at 298.15 K (kcal/mol): -1678.105903106
Atomization enthalpy at 298.15 K (kcal/mol): -1687.588819114
Atomization free energy at 298.15 K (kcal/mol): -1553.166978679