Molecule SMILES: C1C2CC3CC1N23
Rotational constants A, B, C (GHz): 4.06263, 4.06168, 2.8615
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 562.6006
Zero-point vibrational energy (Hartree): 0.140153
Internal energy at 0 K (Hartree): -288.584832
Internal energy at 298.15 K (Hartree): -288.579733
Enthalpy at 298.15 K (Hartree): -288.578788
Free energy at 298.15 K (Hartree): -288.613285
Heat capacity at 298.15 K (cal/mol K): 21.132
Atomization energy at 0 K (kcal/mol): -1517.242715938
Atomization energy at 298.15 K (kcal/mol): -1528.263656505
Atomization enthalpy at 298.15 K (kcal/mol): -1537.154204017
Atomization free energy at 298.15 K (kcal/mol): -1410.7299657871