Molecule SMILES: C1CC2NC2C2OC2C1
Rotational constants A, B, C (GHz): 2.39693, 1.90462, 1.33402
Dipole moment mu (Debye): 2.9955
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1015.2008
Zero-point vibrational energy (Hartree): 0.174303
Internal energy at 0 K (Hartree): -403.109757
Internal energy at 298.15 K (Hartree): -403.102373
Enthalpy at 298.15 K (Hartree): -403.101429
Free energy at 298.15 K (Hartree): -403.141276
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1901.92330319
Atomization energy at 298.15 K (kcal/mol): -1915.0652241771
Atomization enthalpy at 298.15 K (kcal/mol): -1926.3271282
Atomization free energy at 298.15 K (kcal/mol): -1765.453273379