Molecule SMILES: CCC1N2CC2CC1=O
Rotational constants A, B, C (GHz): 2.35624, 1.55575, 1.05796
Dipole moment mu (Debye): 1.7523
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1183.4201
Zero-point vibrational energy (Hartree): 0.171088
Internal energy at 0 K (Hartree): -403.155743
Internal energy at 298.15 K (Hartree): -403.147201
Enthalpy at 298.15 K (Hartree): -403.146257
Free energy at 298.15 K (Hartree): -403.189182
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1930.779932064
Atomization energy at 298.15 K (kcal/mol): -1943.1951976291
Atomization enthalpy at 298.15 K (kcal/mol): -1954.457101652
Atomization free energy at 298.15 K (kcal/mol): -1795.5147195331