Molecule SMILES: CCC1=NCC(C)CO1
Rotational constants A, B, C (GHz): 3.81471, 0.97596, 0.86288
Dipole moment mu (Debye): 1.8361
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1455.1859
Zero-point vibrational energy (Hartree): 0.194806
Internal energy at 0 K (Hartree): -404.383268
Internal energy at 298.15 K (Hartree): -404.373726
Enthalpy at 298.15 K (Hartree): -404.372782
Free energy at 298.15 K (Hartree): -404.417922
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -2073.211297375
Atomization energy at 298.15 K (kcal/mol): -2086.776159428
Atomization enthalpy at 298.15 K (kcal/mol): -2099.224055461
Atomization free energy at 298.15 K (kcal/mol): -1925.337546507