Molecule SMILES: CC(=N)OC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.70992, 1.02933, 0.83405
Dipole moment mu (Debye): 4.1454
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1366.3342
Zero-point vibrational energy (Hartree): 0.134547
Internal energy at 0 K (Hartree): -455.161475
Internal energy at 298.15 K (Hartree): -455.152289
Enthalpy at 298.15 K (Hartree): -455.151345
Free energy at 298.15 K (Hartree): -455.196572
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1649.439409459
Atomization energy at 298.15 K (kcal/mol): -1658.783645978
Atomization enthalpy at 298.15 K (kcal/mol): -1668.266561986
Atomization free energy at 298.15 K (kcal/mol): -1534.706918917