Molecule SMILES: CC1CN=CNC(=O)O1
Rotational constants A, B, C (GHz): 2.23178, 1.74568, 1.03504
Dipole moment mu (Debye): 2.3855
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1126.2072
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -455.197228
Internal energy at 298.15 K (Hartree): -455.189088
Enthalpy at 298.15 K (Hartree): -455.188144
Free energy at 298.15 K (Hartree): -455.230211
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1671.874738736
Atomization energy at 298.15 K (kcal/mol): -1681.8753496691
Atomization enthalpy at 298.15 K (kcal/mol): -1691.358265677
Atomization free energy at 298.15 K (kcal/mol): -1555.815694168