Molecule SMILES: CC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 4.10031, 1.95944, 1.81068
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0993
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 827.6608
Zero-point vibrational energy (Hartree): 0.168263
Internal energy at 0 K (Hartree): -327.86646
Internal energy at 298.15 K (Hartree): -327.860002
Enthalpy at 298.15 K (Hartree): -327.859057
Free energy at 298.15 K (Hartree): -327.896553
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1789.7761497281
Atomization energy at 298.15 K (kcal/mol): -1802.6105913051
Atomization enthalpy at 298.15 K (kcal/mol): -1813.279499323
Atomization free energy at 298.15 K (kcal/mol): -1661.79443416