Molecule SMILES: C(=O)(N)N
Rotational constants A, B, C (GHz): 11.1475, 10.36388, 5.42091
Dipole moment mu (Debye): 3.4869
Isotropic polarizability alpha (Bohr^3): 28.07
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 244.2308
Zero-point vibrational energy (Hartree): 0.063824
Internal energy at 0 K (Hartree): -225.221461
Internal energy at 298.15 K (Hartree): -225.217075
Enthalpy at 298.15 K (Hartree): -225.216131
Free energy at 298.15 K (Hartree): -225.247724
Heat capacity at 298.15 K (cal/mol K): 15.292
Atomization energy at 0 K (kcal/mol): -716.173511664
Atomization energy at 298.15 K (kcal/mol): -720.530306651
Atomization enthalpy at 298.15 K (kcal/mol): -724.679396159
Atomization free energy at 298.15 K (kcal/mol): -668.531145857