Molecule SMILES: OC1CC11C2C3CN1C23
Rotational constants A, B, C (GHz): 3.49061, 1.41929, 1.35078
Dipole moment mu (Debye): 2.1455
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1009.7442
Zero-point vibrational energy (Hartree): 0.147924
Internal energy at 0 K (Hartree): -401.839201
Internal energy at 298.15 K (Hartree): -401.831861
Enthalpy at 298.15 K (Hartree): -401.830917
Free energy at 298.15 K (Hartree): -401.870749
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1732.4895981001
Atomization energy at 298.15 K (kcal/mol): -1743.882023995
Atomization enthalpy at 298.15 K (kcal/mol): -1753.957936008
Atomization free energy at 298.15 K (kcal/mol): -1609.408727822