Molecule SMILES: CC12NCC1OC2CO
Rotational constants A, B, C (GHz): 2.64319, 1.30668, 1.15676
Dipole moment mu (Debye): 3.7372
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1168.5317
Zero-point vibrational energy (Hartree): 0.170803
Internal energy at 0 K (Hartree): -440.234312
Internal energy at 298.15 K (Hartree): -440.225444
Enthalpy at 298.15 K (Hartree): -440.2245
Free energy at 298.15 K (Hartree): -440.267852
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1843.406833922
Atomization energy at 298.15 K (kcal/mol): -1855.616904044
Atomization enthalpy at 298.15 K (kcal/mol): -1866.878808067
Atomization free energy at 298.15 K (kcal/mol): -1707.948976128