Molecule SMILES: O=C1CC2C(C12)N1CC1
Rotational constants A, B, C (GHz): 4.57366, 0.95759, 0.86248
Dipole moment mu (Debye): 3.4464
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1342.7271
Zero-point vibrational energy (Hartree): 0.147204
Internal energy at 0 K (Hartree): -401.89991
Internal energy at 298.15 K (Hartree): -401.892008
Enthalpy at 298.15 K (Hartree): -401.891064
Free energy at 298.15 K (Hartree): -401.932821
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1770.585041981
Atomization energy at 298.15 K (kcal/mol): -1781.6248078181
Atomization enthalpy at 298.15 K (kcal/mol): -1791.700719831
Atomization free energy at 298.15 K (kcal/mol): -1648.3594664701