Molecule SMILES: CN1C2CC1C2(C)CO
Rotational constants A, B, C (GHz): 2.82114, 1.34063, 1.08777
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1202.396
Zero-point vibrational energy (Hartree): 0.192958
Internal energy at 0 K (Hartree): -404.242383
Internal energy at 298.15 K (Hartree): -404.232897
Enthalpy at 298.15 K (Hartree): -404.231953
Free energy at 298.15 K (Hartree): -404.276453
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1984.8046919101
Atomization energy at 298.15 K (kcal/mol): -1998.404694467
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8525905
Atomization free energy at 298.15 K (kcal/mol): -1836.564475786