Molecule SMILES: C1C2N1C1(CC1)C21CO1
Rotational constants A, B, C (GHz): 2.26305, 1.99762, 1.33551
Dipole moment mu (Debye): 2.2881
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 998.9279
Zero-point vibrational energy (Hartree): 0.147211
Internal energy at 0 K (Hartree): -401.856644
Internal energy at 298.15 K (Hartree): -401.849094
Enthalpy at 298.15 K (Hartree): -401.84815
Free energy at 298.15 K (Hartree): -401.888415
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1743.4352375871
Atomization energy at 298.15 K (kcal/mol): -1754.695886592
Atomization enthalpy at 298.15 K (kcal/mol): -1764.771798605
Atomization free energy at 298.15 K (kcal/mol): -1620.494301816