Molecule SMILES: N=C1NC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.57296, 1.8139, 1.27221
Dipole moment mu (Debye): 1.2568
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 991.9031
Zero-point vibrational energy (Hartree): 0.139997
Internal energy at 0 K (Hartree): -418.053971
Internal energy at 298.15 K (Hartree): -418.04707
Enthalpy at 298.15 K (Hartree): -418.046126
Free energy at 298.15 K (Hartree): -418.085216
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1718.655534686
Atomization energy at 298.15 K (kcal/mol): -1729.434256779
Atomization enthalpy at 298.15 K (kcal/mol): -1738.917172787
Atomization free energy at 298.15 K (kcal/mol): -1601.761903148