Molecule SMILES: OCC1C2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.62079, 1.37945, 1.17083
Dipole moment mu (Debye): 2.6527
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1110.8619
Zero-point vibrational energy (Hartree): 0.148846
Internal energy at 0 K (Hartree): -439.080493
Internal energy at 298.15 K (Hartree): -439.072337
Enthalpy at 298.15 K (Hartree): -439.071393
Free energy at 298.15 K (Hartree): -439.114086
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1747.2266469651
Atomization energy at 298.15 K (kcal/mol): -1758.1063980071
Atomization enthalpy at 298.15 K (kcal/mol): -1768.18231002
Atomization free energy at 298.15 K (kcal/mol): -1625.17300892