Molecule SMILES: CCC12C3OC3C1N2C
Rotational constants A, B, C (GHz): 2.56324, 1.45848, 1.25738
Dipole moment mu (Debye): 1.5563
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1121.7949
Zero-point vibrational energy (Hartree): 0.168692
Internal energy at 0 K (Hartree): -403.046042
Internal energy at 298.15 K (Hartree): -403.03712
Enthalpy at 298.15 K (Hartree): -403.036176
Free energy at 298.15 K (Hartree): -403.079536
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1861.9415672551
Atomization energy at 298.15 K (kcal/mol): -1874.1183794001
Atomization enthalpy at 298.15 K (kcal/mol): -1885.380283423
Atomization free energy at 298.15 K (kcal/mol): -1726.710867719