Molecule SMILES: CCC12CCC1NC2=O
Rotational constants A, B, C (GHz): 2.23026, 1.64373, 1.2052
Dipole moment mu (Debye): 3.4805
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1121.7152
Zero-point vibrational energy (Hartree): 0.171504
Internal energy at 0 K (Hartree): -403.166505
Internal energy at 298.15 K (Hartree): -403.157789
Enthalpy at 298.15 K (Hartree): -403.156845
Free energy at 298.15 K (Hartree): -403.199851
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1937.533183922
Atomization energy at 298.15 K (kcal/mol): -1949.8392629211
Atomization enthalpy at 298.15 K (kcal/mol): -1961.101166944
Atomization free energy at 298.15 K (kcal/mol): -1802.2096130541