Molecule SMILES: CC1=CCC(=N)OCC1
Rotational constants A, B, C (GHz): 2.97938, 1.25131, 0.97732
Dipole moment mu (Debye): 3.279
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1255.1796
Zero-point vibrational energy (Hartree): 0.171897
Internal energy at 0 K (Hartree): -403.166274
Internal energy at 298.15 K (Hartree): -403.157523
Enthalpy at 298.15 K (Hartree): -403.156578
Free energy at 298.15 K (Hartree): -403.19983
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1937.388229343
Atomization energy at 298.15 K (kcal/mol): -1949.6723455271
Atomization enthalpy at 298.15 K (kcal/mol): -1960.933622041
Atomization free energy at 298.15 K (kcal/mol): -1802.1964353651