Molecule SMILES: O=C1CCC2CC(C2)N1
Rotational constants A, B, C (GHz): 2.77459, 1.57243, 1.23757
Dipole moment mu (Debye): 3.7612
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1063.9569
Zero-point vibrational energy (Hartree): 0.174791
Internal energy at 0 K (Hartree): -403.181226
Internal energy at 298.15 K (Hartree): -403.173766
Enthalpy at 298.15 K (Hartree): -403.172822
Free energy at 298.15 K (Hartree): -403.213046
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1946.770743911
Atomization energy at 298.15 K (kcal/mol): -1959.864974214
Atomization enthalpy at 298.15 K (kcal/mol): -1971.126878237
Atomization free energy at 298.15 K (kcal/mol): -1810.4895943091