Molecule SMILES: CC12C3C4C3N1C4C2O
Rotational constants A, B, C (GHz): 2.47842, 2.15549, 1.57726
Dipole moment mu (Debye): 2.1956
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 904.4885
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -401.859724
Internal energy at 298.15 K (Hartree): -401.852521
Enthalpy at 298.15 K (Hartree): -401.851576
Free energy at 298.15 K (Hartree): -401.890857
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1745.3679653071
Atomization energy at 298.15 K (kcal/mol): -1756.8463599351
Atomization enthalpy at 298.15 K (kcal/mol): -1766.921644439
Atomization free energy at 298.15 K (kcal/mol): -1622.026678794