Molecule SMILES: O=C1CC2(CCOC2)N1
Rotational constants A, B, C (GHz): 4.28058, 1.05606, 1.02548
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1199.7935
Zero-point vibrational energy (Hartree): 0.148637
Internal energy at 0 K (Hartree): -439.111205
Internal energy at 298.15 K (Hartree): -439.103091
Enthalpy at 298.15 K (Hartree): -439.102147
Free energy at 298.15 K (Hartree): -439.14502
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1766.4987033731
Atomization energy at 298.15 K (kcal/mol): -1777.4048097931
Atomization enthalpy at 298.15 K (kcal/mol): -1787.480721806
Atomization free energy at 298.15 K (kcal/mol): -1644.584372326