Molecule SMILES: CC1OC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.82892, 1.68, 1.50356
Dipole moment mu (Debye): 1.581
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 921.1321
Zero-point vibrational energy (Hartree): 0.149855
Internal energy at 0 K (Hartree): -401.889265
Internal energy at 298.15 K (Hartree): -401.882706
Enthalpy at 298.15 K (Hartree): -401.881762
Free energy at 298.15 K (Hartree): -401.919993
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1763.9052086761
Atomization energy at 298.15 K (kcal/mol): -1775.7877191
Atomization enthalpy at 298.15 K (kcal/mol): -1785.863631113
Atomization free energy at 298.15 K (kcal/mol): -1640.309781018