Molecule SMILES: CC1C2NC2CC1(C)O
Rotational constants A, B, C (GHz): 2.2089, 1.68746, 1.32271
Dipole moment mu (Debye): 1.3021
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1091.7857
Zero-point vibrational energy (Hartree): 0.194625
Internal energy at 0 K (Hartree): -404.341665
Internal energy at 298.15 K (Hartree): -404.332747
Enthalpy at 298.15 K (Hartree): -404.331803
Free energy at 298.15 K (Hartree): -404.374317
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -2047.105040448
Atomization energy at 298.15 K (kcal/mol): -2061.061468117
Atomization enthalpy at 298.15 K (kcal/mol): -2073.50936415
Atomization free energy at 298.15 K (kcal/mol): -1897.9750165621