Molecule SMILES: N=C(C=O)N1CCC1
Rotational constants A, B, C (GHz): 3.44238, 1.75241, 1.18829
Dipole moment mu (Debye): 3.5397
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 978.523
Zero-point vibrational energy (Hartree): 0.13065
Internal energy at 0 K (Hartree): -379.915071
Internal energy at 298.15 K (Hartree): -379.907036
Enthalpy at 298.15 K (Hartree): -379.906092
Free energy at 298.15 K (Hartree): -379.948615
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1535.342585534
Atomization energy at 298.15 K (kcal/mol): -1544.520532168
Atomization enthalpy at 298.15 K (kcal/mol): -1553.41107968
Atomization free energy at 298.15 K (kcal/mol): -1429.018715592