Molecule SMILES: CC12C3C1C1(C)C2CN31
Rotational constants A, B, C (GHz): 3.12894, 1.64522, 1.49714
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 997.4203
Zero-point vibrational energy (Hartree): 0.171207
Internal energy at 0 K (Hartree): -365.932762
Internal energy at 298.15 K (Hartree): -365.925064
Enthalpy at 298.15 K (Hartree): -365.92412
Free energy at 298.15 K (Hartree): -365.964273
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1927.5332004981
Atomization energy at 298.15 K (kcal/mol): -1940.4787111681
Atomization enthalpy at 298.15 K (kcal/mol): -1951.740615191
Atomization free energy at 298.15 K (kcal/mol): -1791.3141742871