Molecule SMILES: C1CC23OC2CN2C1C32
Rotational constants A, B, C (GHz): 2.60314, 2.28752, 1.64059
Dipole moment mu (Debye): 2.2634
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 866.3948
Zero-point vibrational energy (Hartree): 0.150678
Internal energy at 0 K (Hartree): -401.889599
Internal energy at 298.15 K (Hartree): -401.883324
Enthalpy at 298.15 K (Hartree): -401.88238
Free energy at 298.15 K (Hartree): -401.919808
Heat capacity at 298.15 K (cal/mol K): 26.889
Atomization energy at 0 K (kcal/mol): -1764.114796682
Atomization energy at 298.15 K (kcal/mol): -1776.175519662
Atomization enthalpy at 298.15 K (kcal/mol): -1786.251431675
Atomization free energy at 298.15 K (kcal/mol): -1640.193691853