Molecule SMILES: CC1C2C3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.52204, 1.8458, 1.45828
Dipole moment mu (Debye): 1.9637
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 981.6526
Zero-point vibrational energy (Hartree): 0.173002
Internal energy at 0 K (Hartree): -403.113156
Internal energy at 298.15 K (Hartree): -403.105331
Enthalpy at 298.15 K (Hartree): -403.104387
Free energy at 298.15 K (Hartree): -403.145099
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1904.0562062811
Atomization energy at 298.15 K (kcal/mol): -1916.9213957991
Atomization enthalpy at 298.15 K (kcal/mol): -1928.183299822
Atomization free energy at 298.15 K (kcal/mol): -1767.8522402861