Molecule SMILES: N=C1OC23CC12CCC3
Rotational constants A, B, C (GHz): 3.08669, 1.58937, 1.4198
Dipole moment mu (Debye): 2.9804
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 982.5798
Zero-point vibrational energy (Hartree): 0.149994
Internal energy at 0 K (Hartree): -401.924023
Internal energy at 298.15 K (Hartree): -401.91697
Enthalpy at 298.15 K (Hartree): -401.916026
Free energy at 298.15 K (Hartree): -401.955232
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1785.716166498
Atomization energy at 298.15 K (kcal/mol): -1797.288687476
Atomization enthalpy at 298.15 K (kcal/mol): -1807.364599489
Atomization free energy at 298.15 K (kcal/mol): -1662.422570669