Molecule SMILES: CCC1(NC1C)C(C)O
Rotational constants A, B, C (GHz): 1.8793, 1.47998, 0.97372
Dipole moment mu (Debye): 2.4559
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1346.4295
Zero-point vibrational energy (Hartree): 0.215436
Internal energy at 0 K (Hartree): -405.532309
Internal energy at 298.15 K (Hartree): -405.521354
Enthalpy at 298.15 K (Hartree): -405.52041
Free energy at 298.15 K (Hartree): -405.567831
Heat capacity at 298.15 K (cal/mol K): 40.955
Atomization energy at 0 K (kcal/mol): -2166.39324633
Atomization energy at 298.15 K (kcal/mol): -2180.848543654
Atomization enthalpy at 298.15 K (kcal/mol): -2194.482431697
Atomization free energy at 298.15 K (kcal/mol): -2005.693211502