Molecule SMILES: C1CC2OCC1C1NC21
Rotational constants A, B, C (GHz): 2.46186, 1.91724, 1.90295
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 896.9609
Zero-point vibrational energy (Hartree): 0.176081
Internal energy at 0 K (Hartree): -403.134148
Internal energy at 298.15 K (Hartree): -403.127541
Enthalpy at 298.15 K (Hartree): -403.126596
Free energy at 298.15 K (Hartree): -403.164667
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1917.228875209
Atomization energy at 298.15 K (kcal/mol): -1930.858370689
Atomization enthalpy at 298.15 K (kcal/mol): -1942.119647203
Atomization free energy at 298.15 K (kcal/mol): -1780.131336398