Molecule SMILES: CN1C2CC=CC12CO
Rotational constants A, B, C (GHz): 2.64284, 1.41011, 1.22012
Dipole moment mu (Debye): 2.0515
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1123.6835
Zero-point vibrational energy (Hartree): 0.17103
Internal energy at 0 K (Hartree): -403.121993
Internal energy at 298.15 K (Hartree): -403.113242
Enthalpy at 298.15 K (Hartree): -403.112298
Free energy at 298.15 K (Hartree): -403.155419
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1909.601503314
Atomization energy at 298.15 K (kcal/mol): -1921.8856194981
Atomization enthalpy at 298.15 K (kcal/mol): -1933.147523521
Atomization free energy at 298.15 K (kcal/mol): -1774.328133166