Molecule SMILES: CCCN1CC12COC2
Rotational constants A, B, C (GHz): 4.23066, 0.77269, 0.72247
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1661.2617
Zero-point vibrational energy (Hartree): 0.193074
Internal energy at 0 K (Hartree): -404.295358
Internal energy at 298.15 K (Hartree): -404.285735
Enthalpy at 298.15 K (Hartree): -404.284791
Free energy at 298.15 K (Hartree): -404.33057
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -2018.0469811851
Atomization energy at 298.15 K (kcal/mol): -2031.5610150091
Atomization enthalpy at 298.15 K (kcal/mol): -2044.008911042
Atomization free energy at 298.15 K (kcal/mol): -1870.5233803391