Molecule SMILES: OC1C2CCC1N=CO2
Rotational constants A, B, C (GHz): 2.6082, 1.7513, 1.66237
Dipole moment mu (Debye): 2.4456
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 916.5977
Zero-point vibrational energy (Hartree): 0.151002
Internal energy at 0 K (Hartree): -439.105398
Internal energy at 298.15 K (Hartree): -439.098227
Enthalpy at 298.15 K (Hartree): -439.097283
Free energy at 298.15 K (Hartree): -439.136647
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1762.8547586101
Atomization energy at 298.15 K (kcal/mol): -1774.3526060171
Atomization enthalpy at 298.15 K (kcal/mol): -1784.42851803
Atomization free energy at 298.15 K (kcal/mol): -1639.330239469