Molecule SMILES: CCC1=NC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.30341, 1.19086, 0.98821
Dipole moment mu (Debye): 0.8859
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1283.3315
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -403.166493
Internal energy at 298.15 K (Hartree): -403.157579
Enthalpy at 298.15 K (Hartree): -403.156635
Free energy at 298.15 K (Hartree): -403.200217
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1937.525653814
Atomization energy at 298.15 K (kcal/mol): -1949.7074860311
Atomization enthalpy at 298.15 K (kcal/mol): -1960.969390054
Atomization free energy at 298.15 K (kcal/mol): -1802.439281348