Molecule SMILES: CCC(C)N1CC1C#N
Rotational constants A, B, C (GHz): 2.54044, 1.13196, 0.9451
Dipole moment mu (Debye): 3.1446
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1343.1662
Zero-point vibrational energy (Hartree): 0.181227
Internal energy at 0 K (Hartree): -383.26173
Internal energy at 298.15 K (Hartree): -383.251776
Enthalpy at 298.15 K (Hartree): -383.250831
Free energy at 298.15 K (Hartree): -383.296648
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -1985.016789952
Atomization energy at 298.15 K (kcal/mol): -1997.4345655531
Atomization enthalpy at 298.15 K (kcal/mol): -2009.288838072
Atomization free energy at 298.15 K (kcal/mol): -1843.942099099