Molecule SMILES: N=C1OC2CCC3C2C13
Rotational constants A, B, C (GHz): 2.99201, 1.74393, 1.53718
Dipole moment mu (Debye): 3.4191
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 931.5258
Zero-point vibrational energy (Hartree): 0.151802
Internal energy at 0 K (Hartree): -401.973579
Internal energy at 298.15 K (Hartree): -401.967055
Enthalpy at 298.15 K (Hartree): -401.96611
Free energy at 298.15 K (Hartree): -402.004403
Heat capacity at 298.15 K (cal/mol K): 27.109
Atomization energy at 0 K (kcal/mol): -1816.813002502
Atomization energy at 298.15 K (kcal/mol): -1828.717475741
Atomization enthalpy at 298.15 K (kcal/mol): -1838.792760245
Atomization free energy at 298.15 K (kcal/mol): -1693.277815708