Molecule SMILES: O=CCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.1308, 1.06489, 0.98629
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1214.2837
Zero-point vibrational energy (Hartree): 0.148141
Internal energy at 0 K (Hartree): -401.893732
Internal energy at 298.15 K (Hartree): -401.886043
Enthalpy at 298.15 K (Hartree): -401.885099
Free energy at 298.15 K (Hartree): -401.927247
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1766.7082913791
Atomization energy at 298.15 K (kcal/mol): -1777.881716633
Atomization enthalpy at 298.15 K (kcal/mol): -1787.957628646
Atomization free energy at 298.15 K (kcal/mol): -1644.8617313041