Molecule SMILES: CC1(CC1O)OC(N)=O
Rotational constants A, B, C (GHz): 2.98094, 1.09932, 1.04454
Dipole moment mu (Debye): 2.9325
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1232.8888
Zero-point vibrational energy (Hartree): 0.145076
Internal energy at 0 K (Hartree): -476.246945
Internal energy at 298.15 K (Hartree): -476.237158
Enthalpy at 298.15 K (Hartree): -476.236214
Free energy at 298.15 K (Hartree): -476.281506
Heat capacity at 298.15 K (cal/mol K): 36.107
Atomization energy at 0 K (kcal/mol): -1715.0009222701
Atomization energy at 298.15 K (kcal/mol): -1724.8565786241
Atomization enthalpy at 298.15 K (kcal/mol): -1734.9324906371
Atomization free energy at 298.15 K (kcal/mol): -1593.298689265