Molecule SMILES: CC12CCC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.3483, 1.95677, 1.58077
Dipole moment mu (Debye): 4.27
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 941.5575
Zero-point vibrational energy (Hartree): 0.148729
Internal energy at 0 K (Hartree): -401.950182
Internal energy at 298.15 K (Hartree): -401.942624
Enthalpy at 298.15 K (Hartree): -401.941679
Free energy at 298.15 K (Hartree): -401.981917
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1802.1311744291
Atomization energy at 298.15 K (kcal/mol): -1813.3868033621
Atomization enthalpy at 298.15 K (kcal/mol): -1823.462087866
Atomization free energy at 298.15 K (kcal/mol): -1679.1676483341