Molecule SMILES: CC1C2C(O)C3CN1C23
Rotational constants A, B, C (GHz): 2.21016, 2.06196, 1.57743
Dipole moment mu (Debye): 2.3292
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 958.1152
Zero-point vibrational energy (Hartree): 0.172541
Internal energy at 0 K (Hartree): -403.082539
Internal energy at 298.15 K (Hartree): -403.074858
Enthalpy at 298.15 K (Hartree): -403.073914
Free energy at 298.15 K (Hartree): -403.114154
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1884.8437632281
Atomization energy at 298.15 K (kcal/mol): -1897.799314042
Atomization enthalpy at 298.15 K (kcal/mol): -1909.061218065
Atomization free energy at 298.15 K (kcal/mol): -1748.433974281