Molecule SMILES: C1CC1OC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.97273, 0.9363, 0.80517
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1415.3465
Zero-point vibrational energy (Hartree): 0.135363
Internal energy at 0 K (Hartree): -455.165398
Internal energy at 298.15 K (Hartree): -455.156232
Enthalpy at 298.15 K (Hartree): -455.155288
Free energy at 298.15 K (Hartree): -455.200699
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1651.901127266
Atomization energy at 298.15 K (kcal/mol): -1661.257913965
Atomization enthalpy at 298.15 K (kcal/mol): -1670.740829973
Atomization free energy at 298.15 K (kcal/mol): -1537.29664856