Molecule SMILES: N=C1OC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.3036, 1.96757, 1.18371
Dipole moment mu (Debye): 2.8262
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1013.7113
Zero-point vibrational energy (Hartree): 0.126165
Internal energy at 0 K (Hartree): -437.931538
Internal energy at 298.15 K (Hartree): -437.924287
Enthalpy at 298.15 K (Hartree): -437.923343
Free energy at 298.15 K (Hartree): -437.964002
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1654.098663784
Atomization energy at 298.15 K (kcal/mol): -1663.769204983
Atomization enthalpy at 298.15 K (kcal/mol): -1672.659124986
Atomization free energy at 298.15 K (kcal/mol): -1544.70752985