Molecule SMILES: N=C1OCC=C2CCC12
Rotational constants A, B, C (GHz): 2.45066, 1.87841, 1.13357
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1065.2779
Zero-point vibrational energy (Hartree): 0.149471
Internal energy at 0 K (Hartree): -401.948455
Internal energy at 298.15 K (Hartree): -401.940862
Enthalpy at 298.15 K (Hartree): -401.939917
Free energy at 298.15 K (Hartree): -401.980828
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1801.047466386
Atomization energy at 298.15 K (kcal/mol): -1812.281132504
Atomization enthalpy at 298.15 K (kcal/mol): -1822.356417008
Atomization free energy at 298.15 K (kcal/mol): -1678.484291033