Molecule SMILES: CC12C3CCC(C1O)N23
Rotational constants A, B, C (GHz): 2.46104, 1.83344, 1.45066
Dipole moment mu (Debye): 1.6678
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1001.8556
Zero-point vibrational energy (Hartree): 0.17243
Internal energy at 0 K (Hartree): -403.127897
Internal energy at 298.15 K (Hartree): -403.119807
Enthalpy at 298.15 K (Hartree): -403.118863
Free energy at 298.15 K (Hartree): -403.159992
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1913.3063164501
Atomization energy at 298.15 K (kcal/mol): -1926.0052160831
Atomization enthalpy at 298.15 K (kcal/mol): -1937.267120106
Atomization free energy at 298.15 K (kcal/mol): -1777.1977318231