Molecule SMILES: N=C1OC2CCC12
Rotational constants A, B, C (GHz): 5.6373, 2.58349, 2.11262
Dipole moment mu (Debye): 2.7501
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 635.8484
Zero-point vibrational energy (Hartree): 0.11516
Internal energy at 0 K (Hartree): -324.559733
Internal energy at 298.15 K (Hartree): -324.554024
Enthalpy at 298.15 K (Hartree): -324.55308
Free energy at 298.15 K (Hartree): -324.589253
Heat capacity at 298.15 K (cal/mol K): 21.796
Atomization energy at 0 K (kcal/mol): -1365.159634698
Atomization energy at 298.15 K (kcal/mol): -1374.020061778
Atomization enthalpy at 298.15 K (kcal/mol): -1381.725244789
Atomization free energy at 298.15 K (kcal/mol): -1272.43137475