Molecule SMILES: COC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 3.91078, 1.26023, 1.13215
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1143.2384
Zero-point vibrational energy (Hartree): 0.171493
Internal energy at 0 K (Hartree): -403.093219
Internal energy at 298.15 K (Hartree): -403.085168
Enthalpy at 298.15 K (Hartree): -403.084224
Free energy at 298.15 K (Hartree): -403.125604
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1891.545559348
Atomization energy at 298.15 K (kcal/mol): -1904.268931832
Atomization enthalpy at 298.15 K (kcal/mol): -1915.530835855
Atomization free energy at 298.15 K (kcal/mol): -1755.618952331