Molecule SMILES: CC1NC1(C)C1CCO1
Rotational constants A, B, C (GHz): 3.45349, 1.00893, 0.99048
Dipole moment mu (Debye): 1.3914
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1349.0523
Zero-point vibrational energy (Hartree): 0.193454
Internal energy at 0 K (Hartree): -404.310441
Internal energy at 298.15 K (Hartree): -404.300704
Enthalpy at 298.15 K (Hartree): -404.29976
Free energy at 298.15 K (Hartree): -404.345597
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -2027.5116994321
Atomization energy at 298.15 K (kcal/mol): -2040.9541972301
Atomization enthalpy at 298.15 K (kcal/mol): -2053.402093263
Atomization free energy at 298.15 K (kcal/mol): -1879.952958082