Molecule SMILES: COCC1NC1CO
Rotational constants A, B, C (GHz): 5.26986, 0.8694, 0.8167
Dipole moment mu (Debye): 1.6345
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1429.7673
Zero-point vibrational energy (Hartree): 0.164626
Internal energy at 0 K (Hartree): -402.148986
Internal energy at 298.15 K (Hartree): -402.139702
Enthalpy at 298.15 K (Hartree): -402.138758
Free energy at 298.15 K (Hartree): -402.184034
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1693.712051936
Atomization energy at 298.15 K (kcal/mol): -1704.771898061
Atomization enthalpy at 298.15 K (kcal/mol): -1715.441433588
Atomization free energy at 298.15 K (kcal/mol): -1568.3275961191