Molecule SMILES: CCC1C2CC3N2C13C
Rotational constants A, B, C (GHz): 2.61105, 1.44242, 1.11541
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1203.7167
Zero-point vibrational energy (Hartree): 0.194721
Internal energy at 0 K (Hartree): -367.169155
Internal energy at 298.15 K (Hartree): -367.16041
Enthalpy at 298.15 K (Hartree): -367.159466
Free energy at 298.15 K (Hartree): -367.202434
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -2075.529315621
Atomization energy at 298.15 K (kcal/mol): -2089.5949298561
Atomization enthalpy at 298.15 K (kcal/mol): -2102.042825889
Atomization free energy at 298.15 K (kcal/mol): -1927.0487635501