Molecule SMILES: O=CC1NCC2OC12
Rotational constants A, B, C (GHz): 4.46867, 1.62098, 1.34695
Dipole moment mu (Debye): 3.7607
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 892.9151
Zero-point vibrational energy (Hartree): 0.119123
Internal energy at 0 K (Hartree): -399.778407
Internal energy at 298.15 K (Hartree): -399.771404
Enthalpy at 298.15 K (Hartree): -399.77046
Free energy at 298.15 K (Hartree): -399.810246
Heat capacity at 298.15 K (cal/mol K): 25.644
Atomization energy at 0 K (kcal/mol): -1461.855634053
Atomization energy at 298.15 K (kcal/mol): -1470.7926172311
Atomization enthalpy at 298.15 K (kcal/mol): -1479.090168738
Atomization free energy at 298.15 K (kcal/mol): -1361.199425399