Molecule SMILES: OCC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.52045, 1.40981, 1.06457
Dipole moment mu (Debye): 2.6397
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1148.9435
Zero-point vibrational energy (Hartree): 0.147102
Internal energy at 0 K (Hartree): -438.998483
Internal energy at 298.15 K (Hartree): -438.990116
Enthalpy at 298.15 K (Hartree): -438.989171
Free energy at 298.15 K (Hartree): -439.031736
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1695.7646338751
Atomization energy at 298.15 K (kcal/mol): -1706.5119805181
Atomization enthalpy at 298.15 K (kcal/mol): -1716.587265022
Atomization free energy at 298.15 K (kcal/mol): -1573.4976427701