Molecule SMILES: CC1C2C3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.39673, 1.99789, 1.53351
Dipole moment mu (Debye): 1.4189
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 955.9438
Zero-point vibrational energy (Hartree): 0.173224
Internal energy at 0 K (Hartree): -403.143617
Internal energy at 298.15 K (Hartree): -403.136072
Enthalpy at 298.15 K (Hartree): -403.135128
Free energy at 298.15 K (Hartree): -403.174937
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1923.1707579301
Atomization energy at 298.15 K (kcal/mol): -1936.2116499681
Atomization enthalpy at 298.15 K (kcal/mol): -1947.473553991
Atomization free energy at 298.15 K (kcal/mol): -1786.5758538281