Molecule SMILES: CC12C3N1C1C2CC31O
Rotational constants A, B, C (GHz): 3.48092, 1.58209, 1.4393
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 966.3612
Zero-point vibrational energy (Hartree): 0.147765
Internal energy at 0 K (Hartree): -401.867845
Internal energy at 298.15 K (Hartree): -401.86051
Enthalpy at 298.15 K (Hartree): -401.859565
Free energy at 298.15 K (Hartree): -401.89902
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1750.463965896
Atomization energy at 298.15 K (kcal/mol): -1761.859529336
Atomization enthalpy at 298.15 K (kcal/mol): -1771.93481384
Atomization free energy at 298.15 K (kcal/mol): -1627.149034761