Molecule SMILES: CCC1CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.74508, 1.36955, 1.09725
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1178.4563
Zero-point vibrational energy (Hartree): 0.171566
Internal energy at 0 K (Hartree): -403.151697
Internal energy at 298.15 K (Hartree): -403.143126
Enthalpy at 298.15 K (Hartree): -403.142182
Free energy at 298.15 K (Hartree): -403.185244
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1928.2410306501
Atomization energy at 298.15 K (kcal/mol): -1940.6380984541
Atomization enthalpy at 298.15 K (kcal/mol): -1951.900002477
Atomization free energy at 298.15 K (kcal/mol): -1793.043589091