Molecule SMILES: COC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 4.13021, 1.26981, 1.18102
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1096.6937
Zero-point vibrational energy (Hartree): 0.147473
Internal energy at 0 K (Hartree): -401.805608
Internal energy at 298.15 K (Hartree): -401.798039
Enthalpy at 298.15 K (Hartree): -401.797094
Free energy at 298.15 K (Hartree): -401.837716
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1711.4096882631
Atomization energy at 298.15 K (kcal/mol): -1722.6584145971
Atomization enthalpy at 298.15 K (kcal/mol): -1732.733699101
Atomization free energy at 298.15 K (kcal/mol): -1588.6802230251