Molecule SMILES: CCN1C2C(C)C1C2O
Rotational constants A, B, C (GHz): 2.02119, 1.55331, 1.01713
Dipole moment mu (Debye): 1.9486
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1271.255
Zero-point vibrational energy (Hartree): 0.19259
Internal energy at 0 K (Hartree): -404.265953
Internal energy at 298.15 K (Hartree): -404.256401
Enthalpy at 298.15 K (Hartree): -404.255457
Free energy at 298.15 K (Hartree): -404.300189
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1999.5950790401
Atomization energy at 298.15 K (kcal/mol): -2013.153666003
Atomization enthalpy at 298.15 K (kcal/mol): -2025.601562036
Atomization free energy at 298.15 K (kcal/mol): -1851.45902941