Molecule SMILES: O=C1N2CC2C11CCC1
Rotational constants A, B, C (GHz): 2.92222, 1.54728, 1.28264
Dipole moment mu (Debye): 3.8686
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1035.9316
Zero-point vibrational energy (Hartree): 0.148409
Internal energy at 0 K (Hartree): -401.916759
Internal energy at 298.15 K (Hartree): -401.909054
Enthalpy at 298.15 K (Hartree): -401.90811
Free energy at 298.15 K (Hartree): -401.949134
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1781.157941122
Atomization energy at 298.15 K (kcal/mol): -1792.3213262321
Atomization enthalpy at 298.15 K (kcal/mol): -1802.397238245
Atomization free energy at 298.15 K (kcal/mol): -1658.596020787