Molecule SMILES: CC1=NCC2(O1)CCC2
Rotational constants A, B, C (GHz): 3.98324, 1.13488, 1.04011
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1238.884
Zero-point vibrational energy (Hartree): 0.171571
Internal energy at 0 K (Hartree): -403.172786
Internal energy at 298.15 K (Hartree): -403.164325
Enthalpy at 298.15 K (Hartree): -403.163381
Free energy at 298.15 K (Hartree): -403.206385
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1941.474567951
Atomization energy at 298.15 K (kcal/mol): -1953.9406617451
Atomization enthalpy at 298.15 K (kcal/mol): -1965.202565768
Atomization free energy at 298.15 K (kcal/mol): -1806.30975686