Molecule SMILES: CCC1NC1C(C)OC
Rotational constants A, B, C (GHz): 2.42509, 1.00612, 0.87561
Dipole moment mu (Debye): 1.2969
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1514.2159
Zero-point vibrational energy (Hartree): 0.215524
Internal energy at 0 K (Hartree): -405.514995
Internal energy at 298.15 K (Hartree): -405.503953
Enthalpy at 298.15 K (Hartree): -405.503008
Free energy at 298.15 K (Hartree): -405.551894
Heat capacity at 298.15 K (cal/mol K): 39.586
Atomization energy at 0 K (kcal/mol): -2155.528555504
Atomization energy at 298.15 K (kcal/mol): -2169.9292595451
Atomization enthalpy at 298.15 K (kcal/mol): -2183.562520079
Atomization free energy at 298.15 K (kcal/mol): -1995.692600569