Molecule SMILES: N=C1CC2NC2CCO1
Rotational constants A, B, C (GHz): 2.69239, 1.54282, 1.0804
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1118.8505
Zero-point vibrational energy (Hartree): 0.162307
Internal energy at 0 K (Hartree): -419.191748
Internal energy at 298.15 K (Hartree): -419.183994
Enthalpy at 298.15 K (Hartree): -419.18305
Free energy at 298.15 K (Hartree): -419.224152
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1804.769222265
Atomization energy at 298.15 K (kcal/mol): -1816.789784669
Atomization enthalpy at 298.15 K (kcal/mol): -1827.458692687
Atomization free energy at 298.15 K (kcal/mol): -1675.231911886