Molecule SMILES: C1CC1N=C2NCCO2
Rotational constants A, B, C (GHz): 4.11702, 1.09515, 0.94679
Dipole moment mu (Debye): 3.3574
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1278.5857
Zero-point vibrational energy (Hartree): 0.161545
Internal energy at 0 K (Hartree): -419.203081
Internal energy at 298.15 K (Hartree): -419.194883
Enthalpy at 298.15 K (Hartree): -419.193939
Free energy at 298.15 K (Hartree): -419.236301
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1811.880781762
Atomization energy at 298.15 K (kcal/mol): -1823.62273017
Atomization enthalpy at 298.15 K (kcal/mol): -1834.291638188
Atomization free energy at 298.15 K (kcal/mol): -1682.8555187271