Molecule SMILES: CC1C2C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.4085, 1.8724, 1.73085
Dipole moment mu (Debye): 0.4593
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 862.7126
Zero-point vibrational energy (Hartree): 0.150892
Internal energy at 0 K (Hartree): -401.910853
Internal energy at 298.15 K (Hartree): -401.904641
Enthalpy at 298.15 K (Hartree): -401.903697
Free energy at 298.15 K (Hartree): -401.941114
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1777.451872968
Atomization energy at 298.15 K (kcal/mol): -1789.5521290151
Atomization enthalpy at 298.15 K (kcal/mol): -1799.628041028
Atomization free energy at 298.15 K (kcal/mol): -1653.5633986071