Molecule SMILES: CCC1C2NC2(C)C1O
Rotational constants A, B, C (GHz): 3.15522, 1.169, 1.02057
Dipole moment mu (Debye): 2.7226
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1290.0131
Zero-point vibrational energy (Hartree): 0.193823
Internal energy at 0 K (Hartree): -404.316069
Internal energy at 298.15 K (Hartree): -404.306559
Enthalpy at 298.15 K (Hartree): -404.305614
Free energy at 298.15 K (Hartree): -404.349997
Heat capacity at 298.15 K (cal/mol K): 36.45
Atomization energy at 0 K (kcal/mol): -2031.0433200841
Atomization energy at 298.15 K (kcal/mol): -2044.6282624251
Atomization enthalpy at 298.15 K (kcal/mol): -2057.075530949
Atomization free energy at 298.15 K (kcal/mol): -1882.713997682