Molecule SMILES: CC12CCCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.26236, 1.7461, 1.48002
Dipole moment mu (Debye): 3.1859
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1023.2646
Zero-point vibrational energy (Hartree): 0.17256
Internal energy at 0 K (Hartree): -403.160642
Internal energy at 298.15 K (Hartree): -403.152515
Enthalpy at 298.15 K (Hartree): -403.151571
Free energy at 298.15 K (Hartree): -403.192855
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1933.8540986551
Atomization energy at 298.15 K (kcal/mol): -1946.5297804551
Atomization enthalpy at 298.15 K (kcal/mol): -1957.791684478
Atomization free energy at 298.15 K (kcal/mol): -1797.8195600901