Molecule SMILES: CCC12CC3C1N2C3=O
Rotational constants A, B, C (GHz): 3.29722, 1.30184, 1.18142
Dipole moment mu (Debye): 4.2469
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1114.4523
Zero-point vibrational energy (Hartree): 0.147485
Internal energy at 0 K (Hartree): -401.916617
Internal energy at 298.15 K (Hartree): -401.908678
Enthalpy at 298.15 K (Hartree): -401.907734
Free energy at 298.15 K (Hartree): -401.949287
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1781.068834844
Atomization energy at 298.15 K (kcal/mol): -1792.0853828481
Atomization enthalpy at 298.15 K (kcal/mol): -1802.161294861
Atomization free energy at 298.15 K (kcal/mol): -1658.6920296641