Molecule SMILES: O=C1NC2CC=CCC12
Rotational constants A, B, C (GHz): 3.33067, 1.40873, 1.0796
Dipole moment mu (Debye): 3.6132
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1102.438
Zero-point vibrational energy (Hartree): 0.150112
Internal energy at 0 K (Hartree): -401.985027
Internal energy at 298.15 K (Hartree): -401.977365
Enthalpy at 298.15 K (Hartree): -401.976421
Free energy at 298.15 K (Hartree): -402.017717
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1823.996725534
Atomization energy at 298.15 K (kcal/mol): -1835.1870935311
Atomization enthalpy at 298.15 K (kcal/mol): -1845.263005544
Atomization free energy at 298.15 K (kcal/mol): -1701.632470534