Molecule SMILES: C1C2N1CC21CC2OC12
Rotational constants A, B, C (GHz): 4.0776, 1.2827, 1.26738
Dipole moment mu (Debye): 2.0854
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1046.5075
Zero-point vibrational energy (Hartree): 0.148317
Internal energy at 0 K (Hartree): -401.852288
Internal energy at 298.15 K (Hartree): -401.845217
Enthalpy at 298.15 K (Hartree): -401.844273
Free energy at 298.15 K (Hartree): -401.883762
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1740.701808383
Atomization energy at 298.15 K (kcal/mol): -1752.2630341991
Atomization enthalpy at 298.15 K (kcal/mol): -1762.338946212
Atomization free energy at 298.15 K (kcal/mol): -1617.574502439