Molecule SMILES: CC1C2N(C)C2(C)C1O
Rotational constants A, B, C (GHz): 2.12181, 1.50432, 1.36785
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1141.9114
Zero-point vibrational energy (Hartree): 0.192326
Internal energy at 0 K (Hartree): -404.301451
Internal energy at 298.15 K (Hartree): -404.29144
Enthalpy at 298.15 K (Hartree): -404.290496
Free energy at 298.15 K (Hartree): -404.335428
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -2021.870393522
Atomization energy at 298.15 K (kcal/mol): -2035.1409538541
Atomization enthalpy at 298.15 K (kcal/mol): -2047.588849887
Atomization free energy at 298.15 K (kcal/mol): -1873.571819061