Molecule SMILES: COC12CC1CN1CC21
Rotational constants A, B, C (GHz): 3.05756, 1.43663, 1.21548
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1101.5411
Zero-point vibrational energy (Hartree): 0.171701
Internal energy at 0 K (Hartree): -403.093541
Internal energy at 298.15 K (Hartree): -403.085522
Enthalpy at 298.15 K (Hartree): -403.084578
Free energy at 298.15 K (Hartree): -403.125852
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1891.7476172461
Atomization energy at 298.15 K (kcal/mol): -1904.4910700181
Atomization enthalpy at 298.15 K (kcal/mol): -1915.752974041
Atomization free energy at 298.15 K (kcal/mol): -1755.7745745631