Molecule SMILES: CC1CN1C(=O)OC=N
Rotational constants A, B, C (GHz): 3.77367, 0.95678, 0.8515
Dipole moment mu (Debye): 2.2997
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1377.6508
Zero-point vibrational energy (Hartree): 0.134689
Internal energy at 0 K (Hartree): -455.1572
Internal energy at 298.15 K (Hartree): -455.148019
Enthalpy at 298.15 K (Hartree): -455.147075
Free energy at 298.15 K (Hartree): -455.191953
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1646.756808484
Atomization energy at 298.15 K (kcal/mol): -1656.104182548
Atomization enthalpy at 298.15 K (kcal/mol): -1665.587098556
Atomization free energy at 298.15 K (kcal/mol): -1531.808454846