Molecule SMILES: OC1CCC2C3CC1N23
Rotational constants A, B, C (GHz): 2.7357, 1.7285, 1.31759
Dipole moment mu (Debye): 2.3121
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1015.5128
Zero-point vibrational energy (Hartree): 0.174178
Internal energy at 0 K (Hartree): -403.113874
Internal energy at 298.15 K (Hartree): -403.106457
Enthalpy at 298.15 K (Hartree): -403.105513
Free energy at 298.15 K (Hartree): -403.145367
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1904.5067577431
Atomization energy at 298.15 K (kcal/mol): -1917.627970933
Atomization enthalpy at 298.15 K (kcal/mol): -1928.889874956
Atomization free energy at 298.15 K (kcal/mol): -1768.0204126981