Molecule SMILES: CC1=NCC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.99703, 1.00916, 0.8571
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1391.6339
Zero-point vibrational energy (Hartree): 0.1715
Internal energy at 0 K (Hartree): -403.165226
Internal energy at 298.15 K (Hartree): -403.156409
Enthalpy at 298.15 K (Hartree): -403.155465
Free energy at 298.15 K (Hartree): -403.199717
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1936.730599911
Atomization energy at 298.15 K (kcal/mol): -1948.973300501
Atomization enthalpy at 298.15 K (kcal/mol): -1960.235204524
Atomization free energy at 298.15 K (kcal/mol): -1802.125526848