Molecule SMILES: OCC1CC2NC12
Rotational constants A, B, C (GHz): 6.07731, 1.87082, 1.68625
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 767.2757
Zero-point vibrational energy (Hartree): 0.137696
Internal energy at 0 K (Hartree): -325.718488
Internal energy at 298.15 K (Hartree): -325.711711
Enthalpy at 298.15 K (Hartree): -325.710766
Free energy at 298.15 K (Hartree): -325.74921
Heat capacity at 298.15 K (cal/mol K): 25.348
Atomization energy at 0 K (kcal/mol): -1464.437206079
Atomization energy at 298.15 K (kcal/mol): -1474.404559035
Atomization enthalpy at 298.15 K (kcal/mol): -1483.295106547
Atomization free energy at 298.15 K (kcal/mol): -1359.092250177