Molecule SMILES: CC1C2C3CC(O)C1N23
Rotational constants A, B, C (GHz): 2.31735, 1.9515, 1.44324
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 987.9506
Zero-point vibrational energy (Hartree): 0.172941
Internal energy at 0 K (Hartree): -403.113283
Internal energy at 298.15 K (Hartree): -403.105395
Enthalpy at 298.15 K (Hartree): -403.104451
Free energy at 298.15 K (Hartree): -403.145241
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1904.1358999241
Atomization energy at 298.15 K (kcal/mol): -1916.9615563751
Atomization enthalpy at 298.15 K (kcal/mol): -1928.223460398
Atomization free energy at 298.15 K (kcal/mol): -1767.9413465641