Molecule SMILES: CC1C2C3C4OC1C4N23
Rotational constants A, B, C (GHz): 2.92101, 2.07265, 1.66598
Dipole moment mu (Debye): 0.5037
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 871.1946
Zero-point vibrational energy (Hartree): 0.150307
Internal energy at 0 K (Hartree): -401.891149
Internal energy at 298.15 K (Hartree): -401.884721
Enthalpy at 298.15 K (Hartree): -401.883777
Free energy at 298.15 K (Hartree): -401.921645
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1765.0874356321
Atomization energy at 298.15 K (kcal/mol): -1777.0521497351
Atomization enthalpy at 298.15 K (kcal/mol): -1787.128061748
Atomization free energy at 298.15 K (kcal/mol): -1641.3464258861