Molecule SMILES: CCC12C(CC1=O)N2C
Rotational constants A, B, C (GHz): 2.09001, 1.57416, 1.23109
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1146.9423
Zero-point vibrational energy (Hartree): 0.169149
Internal energy at 0 K (Hartree): -403.126406
Internal energy at 298.15 K (Hartree): -403.117009
Enthalpy at 298.15 K (Hartree): -403.116064
Free energy at 298.15 K (Hartree): -403.160785
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1912.370700531
Atomization energy at 298.15 K (kcal/mol): -1924.2494459011
Atomization enthalpy at 298.15 K (kcal/mol): -1935.510722415
Atomization free energy at 298.15 K (kcal/mol): -1777.69534646