Molecule SMILES: CN1CC1C(=O)OC=N
Rotational constants A, B, C (GHz): 2.61784, 1.17238, 0.94337
Dipole moment mu (Debye): 0.4634
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1271.6088
Zero-point vibrational energy (Hartree): 0.134442
Internal energy at 0 K (Hartree): -455.137912
Internal energy at 298.15 K (Hartree): -455.128708
Enthalpy at 298.15 K (Hartree): -455.127764
Free energy at 298.15 K (Hartree): -455.172776
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1634.653414892
Atomization energy at 298.15 K (kcal/mol): -1643.9863562491
Atomization enthalpy at 298.15 K (kcal/mol): -1653.469272257
Atomization free energy at 298.15 K (kcal/mol): -1519.774714753