Molecule SMILES: O=CC1NC11CCCC1
Rotational constants A, B, C (GHz): 3.56246, 0.99631, 0.91291
Dipole moment mu (Debye): 3.5627
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1340.5455
Zero-point vibrational energy (Hartree): 0.171777
Internal energy at 0 K (Hartree): -403.150777
Internal energy at 298.15 K (Hartree): -403.142249
Enthalpy at 298.15 K (Hartree): -403.141305
Free energy at 298.15 K (Hartree): -403.184805
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1927.66372237
Atomization energy at 298.15 K (kcal/mol): -1940.087773061
Atomization enthalpy at 298.15 K (kcal/mol): -1951.349677084
Atomization free energy at 298.15 K (kcal/mol): -1792.76811264